PhytoHub: Showing entry for 4-Methoxyglucobrassicin

4-Methoxyglucobrassicin

Identification

PhytoHub ID

PHUB000797

Name

4-Methoxyglucobrassicin

Systematic Name

Not Available

Synonyms

4-Methoxyindol-3-ylmethyl glucosinolate

CAS Number

Not Available

Average Mass

477.48

Monoisotopic Mass

477.064310812

Chemical Formula

C₁₇H₂₁N₂O₁₀S₂

IUPAC Name

(E)-[2-(4-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate

InChI Key

IIAGSABLXRZUSE-BIOOECCINA-M

InChI Identifier

InChI=1/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12+/t11?,14-,15+,16?,17+/s2

SMILES

COC1=CC=CC2=C1C(C\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O)=CN2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.14e+00 g/l
LogS (ALOGPS): -2.37
LogP (ALOGPS): -0.09
Hydrogen Acceptors: 10
Hydrogen Donors: 5
Rotatable Bond Count: 8
Polar Surface Area: 193.95999999999998
Refractivity: 106.57499999999999
Polarizability: 44.82850907423841
Formal Charge: -1
Physiological Charge: -1
pKa (strongest basic): -0.3666320891423397
pKa (strongest acidic): -3.5624803275326777
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Glucosinolates
Sub-class: Not Available

Spectra from Online Resources

No spectra information available

Food Sources

Name	Group
Broccoli	Vegetables, Cabbages	Publications	Show
Brussel sprouts	Vegetables, Cabbages	Publications	Show
Cabbage, red	Vegetables, Cabbages	Publications	Show
Cabbage, White	Vegetables, Cabbages	Publications	Show
Cauliflower	Vegetables, Cabbages	Publications	Show
Kale	Vegetables, Cabbages	Publications	Show
pak-choi	Vegetables, Cabbages	Publications	Show
Swede (Rutabaga)	Vegetables, Root vegetables	Publications	Show
Turnip	Vegetables, Root vegetables	Publications	Show
Watercress	Vegetables, Leaf 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
	Broccoli and mustard glucosinolates		4-Methoxyglucobrassicin	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₇H₂₁N₂O₁₀S₂	477.064310812	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 4-Methoxyglucobrassicin