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[[email protected]@H]1OC(CO)[[email protected]@H](O)[[email protected]](O)C1O)=N/OS([O-])(=O)=O)=CN2
Structure

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

Taxonomy as Precursor

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

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow
WatercressHerbs and Spices PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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