Molecule

1-(1-b-Glucopyranosyl)-1H-indole-3-acetic acid

AlkaPlorer ID: AK053390

Synonym: '1-(1-b-Glucopyranosyl)-1H-indole-3-acetic acid'

IUPAC Name: 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetic acid

Structure

SMILES: O=C(O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12

InChI: InChI=1S/C16H19NO7/c18-7-11-13(21)14(22)15(23)16(24-11)17-6-8(5-12(19)20)9-3-1-2-4-10(9)17/h1-4,6,11,13-16,18,21-23H,5,7H2,(H,19,20)/t11-,13-,14+,15-,16-/m1/s1

InChIKey: MVSQEPAOMLRIRW-YMILTQATSA-N

Reference

Isolation, Structure Determination, and Sensory Activity of Mouth-Drying and Astringent Nitrogen-Containing Phytochemicals Isolated from Red Currants (<i>Ribes rubrum</i>)

PubChem CID: 16108205

LOTUS: LTS0250751

SuperNatural Ⅲ: SN0236675-02

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ribes rubrum	Ribes	Grossulariaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 337.3280000000001

TPSA？: 132.38

MolLogP？: -0.759199999999999

Number of H-Donors: 5

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000788	*OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C(O)Cc1c[nH]c2ccccc12>>O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	RXN-9076
AKRT022805	O=C(O)CC[C@H](NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)O>>O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	RXN-9078
AKRT022932	O=C(O)C[C@H](NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)O>>O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12	RXN-9077