3-Indolylmethyl glucosinolate; N,4-Dimethoxy
AlkaPlorer ID: AK302545
Synonym: 1,4-Dimethoxyglucobrassicin
IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate
Structure
SMILES: COC1=C2C(C/C(=N\OS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)=CN(OC)C2=CC=C1
InChI: InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+
InChIKey: OTCXWQPXFQXGTP-CPNJWEJPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Barbarea vulgaris | Barbarea | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 508.5270000000002
TPSA？: 189.5
MolLogP？: -1.0831999999999993
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|