PhytoHub: Showing entry for Betuletol

Betuletol

Identification

PhytoHub ID

PHUB001876

Name

Betuletol

Systematic Name

Not Available

Synonyms

6,4'-Dimethoxy-3,5,7-trihydroxyflavone

CAS Number

35214-88-1

Average Mass

330.292

Monoisotopic Mass

330.073952791

Chemical Formula

C₁₇H₁₄O₇

IUPAC Name

3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

InChI Key

MSLBFGWANLXSOK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3

SMILES

COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.32e-02 g/l
LogS (ALOGPS): -3.60
LogP (ALOGPS): 2.35
Hydrogen Acceptors: 7
Hydrogen Donors: 3
Rotatable Bond Count: 3
Polar Surface Area: 105.45000000000002
Refractivity: 85.8268
Polarizability: 32.71479147595791
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.919639326303234
pKa (strongest acidic): 6.908481704225138
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 5459196
PeakForestCompound: 000924

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavones

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Flavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Flavones
Direct Parent Name: Flavonols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations: ["Flavones and Flavonols"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Polyol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.0491413,3.678998966);(299.0550145,5.294392946);(301.0706646,1.910448656);(303.0863146,1.119053296);(313.0706646,9.145138023);(331.0812292,69.37108847)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(107.0491413,8.072203397);(109.0647913,3.542206699);(121.0647913,1.434187875);(165.0182351,1.001005503);(183.0287997,1.088974714);(223.0237144,2.912142952);(287.0550145,1.52007966);(299.0550145,7.294214784);(301.0706646,3.619715694);(303.0863146,6.503659818);(313.0706646,9.29351223);(315.0499291,1.495191165);(331.0812292,32.62330633)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02292652,2.009170622);(51.02292652,1.734877629);(63.02292652,5.4246013);(65.03857658,2.952877041);(67.01784114,1.663940395);(75.02292652,1.469681869);(77.03857658,2.440816396);(79.05422664,1.065904126);(81.0334912,1.420605318);(93.0334912,1.123643603);(97.02840582,1.123254791);(105.0334912,5.576519938);(107.0491413,6.754817537);(113.0233204,2.794820583);(121.0647913,4.898720296);(135.0440559,1.278109949);(151.0389705,1.143847775);(155.0338851,2.137101847);(165.0182351,2.394113716);(167.0338851,2.919738516);(181.0131497,1.315618391);(187.0389705,1.040244697);(195.0287997,1.017920401);(245.0444498,0.955415552);(259.0600999,1.155005007);(285.0393644,2.025344988);(287.0550145,1.993950404);(299.0550145,1.090590625);(303.0863146,1.256622797);(313.0706646,1.819811057);(315.0499291,1.569815699)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(107.0502384,1.959096014);(147.045153,1.040809242);(181.0142468,1.346664028);(299.0561117,1.379826555);(313.0353762,1.68261786);(329.0666763,83.45081361)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(107.0502384,4.569252889);(181.0142468,3.555872357);(257.045547,2.474842461);(283.0248115,3.056235488);(285.0404616,2.380812923);(299.0561117,3.3919807);(301.0353762,2.477183957);(313.0353762,14.69907485);(329.0666763,45.12240523)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00328823,2.90178003);(55.0189383,1.139219431);(65.00328823,1.825314492);(77.03967374,1.144516249);(92.99820285,2.932802732);(95.01385292,1.924918801);(107.0502384,2.704516859);(120.9931175,1.971884961);(123.0087675,4.466012883);(131.0138529,1.118225095);(133.029503,1.119436486);(136.9880321,1.276624568);(139.0400677,1.438658073);(147.045153,3.607672984);(151.0036822,2.097460054);(165.0193322,1.344511685);(178.9985968,3.506398341);(195.0298969,1.094785358);(206.9935114,3.08013359);(213.0193322,2.305592288);(215.0349823,2.791129357);(217.0506323,1.231507351);(241.0142468,3.178684223);(243.0298969,4.670221217);(255.0298969,1.296752895);(257.045547,3.562933955);(259.0248115,1.282124619);(269.0091615,1.947043702);(283.0248115,3.847248303);(285.0404616,3.89712614);(313.0353762,2.376801123)

Food Sources

	Name	Group
	Apricot	Fruit, Drupes	Publications	Show
	Chicory	Vegetables, Root vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Betuletol