Molecule

indole-3-acetonitrile-2-S-β-D-glucopyranoside

AlkaPlorer ID: AK012193

Synonym: None

IUPAC Name: None

Structure

SMILES: [H]N1C(S[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=C(C3=C(C=CC=C13)[H])CC#N

InChI: InChI=1S/C16H18N2O5S/c17-6-5-9-8-3-1-2-4-10(8)18-15(9)24-16-14(22)13(21)12(20)11(7-19)23-16/h1-4,11-14,16,18-22H,5,7H2/t11-,12-,13+,14-,16+/m1/s1

InChIKey: SCFKIBJHMKQYQL-SSZWKKLZSA-N

Reference

Four undescribed sulfur-containing indole alkaloids with nitric oxide inhibitory activities from Isatis tinctoria L. roots

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Caryopteris mongholica	Caryopteris	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 350.3960000000001

TPSA？: 129.73000000000002

MolLogP？: 0.1259800000000002

Number of H-Donors: 5

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi