Summary

IMPPAT Phytochemical identifier: IMPHY008996

Phytochemical name: Phaseoloidin

Synonymous chemical names:
phaseoloidin, phaseoloidin(homogentisic acid 2-o-β-d-glucopyranoside,c14h18o9)

External chemical identifiers:
CID:14104237, ChEMBL:CHEMBL2235399, MolPort-046-851-698

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1

InChIKey:
MVFYXXNAFZRZAM-RGCYKPLRSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6CC=O)O)))))O))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CO, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.818

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Chemical structure download