PhytoHub: Showing entry for 3,3′-Diindolylmethane

3,3′-Diindolylmethane

Identification

PhytoHub ID

PHUB001902

Name

3,3′-Diindolylmethane

Systematic Name

3-(1H-indol-3-ylmethyl)-1H-indole

Synonyms

Not Available

CAS Number

1968-05-4

Average Mass

246.313

Monoisotopic Mass

246.115698459

Chemical Formula

C₁₇H₁₄N₂

IUPAC Name

3-[(1H-indol-3-yl)methyl]-1H-indole

InChI Key

VFTRKSBEFQDZKX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

SMILES

C(C1=CNC2=C1C=CC=C2)C1=CNC2=C1C=CC=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 0
Hydrogen Donors: 2
Rotatable Bond Count: 2
Polar Surface Area: 31.58
Refractivity: 77.96820000000002
Polarizability: 27.572905008145725
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): Not Available
pKa (strongest acidic): 16.516569971636585
Number of Rings: 4
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Miscellaneous N-containing compound metabolites
Sub-class: Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Indole-3-carbinol	N-containing compounds	Miscellaneous N-containing compounds	Miscellaneous N-containing compounds	Show Food Phytochemical
Glucobrassicin	N-containing compounds	Glucosinolates	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Indoles and derivatives
Super-class: Organoheterocyclic compounds
Sub-class: Indoles
Direct Parent Name: 3-alkylindoles
Alternative Parent Names: ["Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Substituted pyrroles"]
External Descriptor Annotations: ["an indole-phytolexin", "indoles"]
Substituent Names: ["3-alkylindole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrrole", "Substituted pyrrole"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.252952273);(93.05729682,1.501690751);(117.0572968,3.594098162);(118.0651214,1.568304862);(128.0494722,2.601933652);(129.0572968,1.171653877);(130.0651214,5.110888868);(192.0681946,2.475994065);(194.0838438,1.222486798);(204.0681946,1.837964267);(205.0760192,1.662146319);(206.0838438,1.355546994);(215.072946,2.189663128);(216.0681946,2.571895193);(216.0807706,1.672097661);(217.0760192,1.763891483);(217.0885952,3.390471759);(218.0838438,5.00098691);(218.0964198,6.168952745);(219.0996778,1.138661618);(219.1042444,7.388477118);(220.099493,2.593165722);(220.1075049,1.364869137);(220.112069,2.140096312);(229.0885952,1.99513959);(230.0838438,4.531116191);(230.0964198,1.236335379);(231.0916684,5.542896756);(245.1073176,3.651127231);(246.1151422,16.92394084);(247.1182957,3.38055434)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,1.927267776);(93.05729682,1.045639354);(105.0572968,0.8945679444);(117.0572968,2.07568583);(118.0651214,0.8998877397);(128.0494722,1.353214555);(130.0651214,3.113997307);(192.0681946,1.724054592);(194.0838438,0.8512273946);(204.0681946,1.651424278);(205.0760192,1.546485608);(206.0838438,1.223852712);(215.072946,0.9716938334);(216.0681946,2.207238899);(217.0760192,1.490411494);(217.0885952,1.369490949);(218.0838438,3.589474205);(218.0964198,2.953916685);(219.0916684,1.037083807);(219.1042444,2.878475586);(220.099493,2.004986187);(220.112069,0.7984922822);(221.1073176,1.089291793);(229.0885952,0.8127114117);(230.0838438,3.42984201);(231.0916684,4.368119261);(232.0948024,0.8216687771);(245.1073176,6.929749122);(246.1104688,1.383176605);(246.1151422,11.77014569);(247.1182957,2.351084624)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03912516,0.1060526227);(51.0234751,0.0478129204);(52.01872406,0.0000845168);(53.03912516,0.0508037165);(79.05477522,0.021172517);(80.05002419,0.0000921217);(81.07042529,0.0104370841);(83.08607535,0.0104370841);(90.03437413,0.0001501436);(92.05002419,0.0118972538);(103.0547752,0.017180264);(104.0500242,0.0005541199);(105.0704253,0.0009456498);(106.0656743,0.0194291212);(116.0500242,1.859471213);(118.0656743,0.2219461881);(130.0656743,4.017005288);(132.0813243,0.9130156167);(140.0500242,0.0102818212);(142.0656743,0.0054769045);(193.0765733,0.0495481999);(193.1017254,0.0001732461);(195.0922234,0.0845732106);(197.1078734,0.0141069045);(216.0813243,0.6837556345);(218.0969744,1.660970912);(219.0922234,0.0567237717);(220.1126244,0.4375056098);(221.1078734,0.1006150596);(231.0922234,0.4079264701);(247.1235235,89.17985481)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.1544380795);(51.0234751,0.0438338192);(52.01872406,0.0021412109);(53.03912516,0.0183822892);(79.05477522,0.2617890844);(80.05002419,0.0024805289);(81.07042529,0.0282529096);(83.08607535,0.0282529096);(90.03437413,0.0073408892);(92.05002419,0.4009886395);(103.0547752,0.2437505332);(104.0500242,0.0177962495);(105.0704253,0.0686861148);(106.0656743,0.2004578853);(116.0500242,9.540930651);(118.0656743,4.093654248);(130.0656743,11.0800171);(132.0813243,1.514779163);(140.0500242,0.1604097762);(142.0656743,0.3405272495);(193.0765733,0.111037073);(193.1017254,0.1165796325);(195.0922234,0.1068483104);(197.1078734,0.0148911166);(216.0813243,1.90880878);(218.0969744,2.503483223);(219.0922234,0.8596458798);(220.1126244,9.817382069);(221.1078734,1.344080426);(231.0922234,2.162074867);(247.1235235,52.84625929)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,0.4828980989);(51.0234751,1.664869396);(52.01872406,0.2214126785);(53.03912516,0.310829881);(79.05477522,2.397358931);(80.05002419,0.4717213654);(81.07042529,0.3750982892);(83.08607535,0.3750982892);(90.03437413,0.2374515324);(92.05002419,0.5848758507);(103.0547752,17.10288867);(104.0500242,2.077190902);(105.0704253,0.8061092756);(106.0656743,0.681686535);(116.0500242,10.5087864);(118.0656743,2.056805481);(130.0656743,35.25926348);(132.0813243,5.01872409);(140.0500242,1.67623781);(142.0656743,0.8859003597);(193.0765733,0.4865717389);(193.1017254,0.1619423189);(195.0922234,0.191700532);(197.1078734,0.4164517673);(216.0813243,2.891870696);(218.0969744,2.368374755);(219.0922234,1.052874561);(220.1126244,1.528014739);(221.1078734,1.60040805);(231.0922234,5.1414251);(247.1235235,0.9651584258)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(64.01872406,0.0021245406);(66.03437413,0.0002212054);(77.03912516,0.0005835208);(88.01872406,0.0007091345);(90.03437413,0.0053063694);(92.05002419,0.0017646857);(104.0500242,0.0757212508);(106.0656743,0.0235113719);(114.0343741,0.2732166557);(116.0500242,4.376910054);(128.0500242,0.1944048749);(130.0656743,0.7284289344);(167.0609232,0.003755651);(191.0609232,0.0120742791);(193.0765733,0.0954519941);(195.0922234,0.0145671703);(205.0765733,0.0143457167);(214.0656743,0.0016364707);(215.0609232,0.004060792);(216.0813243,0.0243762749);(217.0765733,0.0284304038);(218.0969744,0.0555671863);(219.0922234,0.2241465764);(229.0765733,0.3511915568);(245.1078734,93.48749333)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(64.01872406,0.0052359143);(66.03437413,0.0037939032);(77.03912516,0.0095489205);(88.01872406,0.0227496452);(90.03437413,0.2136738795);(92.05002419,0.0527937961);(104.0500242,0.2364673404);(106.0656743,0.320303054);(114.0343741,0.6778582617);(116.0500242,12.25828909);(128.0500242,0.3507064557);(130.0656743,2.00251962);(167.0609232,0.1954201436);(191.0609232,0.0422589893);(193.0765733,0.1539615083);(195.0922234,0.0667381828);(205.0765733,0.0944983662);(214.0656743,0.2144835476);(215.0609232,0.159331361);(216.0813243,0.5656663033);(217.0765733,0.4554084372);(218.0969744,0.9797775708);(219.0922234,0.7726127109);(229.0765733,1.145630851);(245.1078734,79.00027215)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(64.01872406,1.27021174);(66.03437413,0.9781594545);(77.03912516,0.283483647);(88.01872406,1.258410364);(90.03437413,5.872616942);(92.05002419,0.7860142284);(104.0500242,1.05557128);(106.0656743,1.777144919);(114.0343741,5.207902878);(116.0500242,43.33875706);(128.0500242,4.428841966);(130.0656743,5.07094046);(167.0609232,0.400739058);(191.0609232,0.7540832361);(193.0765733,1.533570488);(195.0922234,0.6355343818);(205.0765733,0.2460134931);(214.0656743,0.3682747433);(215.0609232,0.5292593173);(216.0813243,0.8849690252);(217.0765733,3.781190965);(218.0969744,0.9272678321);(219.0922234,4.610372529);(229.0765733,4.539894092);(245.1078734,9.460775902)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(247.12297,100.0);(247.12297,100.0);(247.12297,100.0);(247.12297,100.0);(247.12297,100.0);(247.12297,100.0);(247.12297,100.0);(247.12297,100.0);(247.12297,100.0);(247.12297,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(118.06513,26.29);(118.06513,26.29);(118.06513,26.29);(118.06513,26.29);(118.06513,26.29);(118.06513,26.29);(118.06513,26.29);(118.06513,26.29);(118.06513,26.29);(128.04948,34.4);(128.04948,34.4);(128.04948,34.4);(128.04948,34.4);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15);(247.12297,77.15)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(91.05423,59.16);(101.03858,48.01);(103.05423,47.47);(116.04948,23.76);(116.04948,23.76);(116.04948,23.76);(116.04948,23.76);(118.06513,56.19);(118.06513,56.19);(118.06513,56.19);(118.06513,56.19);(118.06513,56.19);(118.06513,56.19);(118.06513,56.19);(118.06513,56.19);(118.06513,56.19);(128.04948,34.96);(128.04948,34.96);(128.04948,34.96);(128.04948,34.96);(130.06513,56.85);(130.06513,56.85);(130.06513,56.85);(130.06513,56.85);(130.06513,56.85);(130.06513,56.85);(130.06513,56.85);(130.06513,56.85);(130.06513,56.85);(142.06513,62.25);(195.09167,19.25);(216.08078,100.0);(216.08078,100.0);(216.08078,100.0);(218.09643,84.91);(218.09643,84.91);(218.09643,84.91);(230.09643,73.95);(230.09643,73.95);(230.09643,73.95);(245.10732,45.91);(245.10732,45.91);(245.10732,45.91);(245.10732,45.91);(245.10732,45.91);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39);(247.12297,30.39)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(116.05057,72.71);(116.05057,72.71);(116.05057,72.71);(116.05057,72.71);(116.05057,72.71);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(116.05057,53.82);(116.05057,53.82);(116.05057,53.82);(116.05057,53.82);(116.05057,53.82);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0);(245.10842,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(216.08187,51.97);(218.09752,16.49);(218.09752,16.49);(243.09277,43.46);(243.09277,43.46);(243.09277,43.46);(243.09277,43.46);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96);(245.10842,28.96)

Food Sources

Name	Group
Broccoli	Vegetables, Cabbages	Show
Brussel sprouts	Vegetables, Cabbages	Show
Radish	Vegetables, Root vegetables	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Indole-3-carbinol	Broccoli	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Broccoli	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Brussel sprouts	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Cabbage, White	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Cabbage, red	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Capers	Herbs and Spices	Publications	Show
Indole-3-carbinol	Cauliflower	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Cauliflower	Vegetables, Cabbages	Publications	Show
Indole-3-carbinol	Common cabbage	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Kale	Vegetables, Cabbages	Publications	Show
Glucobrassicin	Mustard	Condiments and seasonings	Publications	Show
Glucobrassicin	Radish	Vegetables, Root vegetables	Publications	Show
Glucobrassicin	Swede (Rutabaga)	Vegetables, Root vegetables	Publications	Show
Glucobrassicin	Turnip	Vegetables, Root vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Indole-3-carbinol		3,3′-Diindolylmethane	human	urine	Not Available	Not Available	Not Available	Not Available	C₁₇H₁₄N₂	246.115698459	Detailed Intervention Studies
	Glucobrassicin		3,3′-Diindolylmethane	human	urine	Not Available	Not Available	Not Available	Not Available	C₁₇H₁₄N₂	246.115698459		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3,3′-Diindolylmethane