Summary

IMPPAT Phytochemical identifier: IMPHY009292

Phytochemical name: Pachyrrhizin

Synonymous chemical names:
pachyrhizin

External chemical identifiers:
CID:101277, ChEMBL:CHEMBL479689, ChEBI:108580, FDASRS:3F597EPM0S, SureChEMBL:SCHEMBL12062103

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Chemical structure information

SMILES:
COc1cc2OCOc2cc1c1cc2cc3ccoc3cc2oc1=O

InChI:
InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3

InChIKey:
PENSQRMNZZWMGV-UHFFFAOYSA-N

DeepSMILES:
COcccOCOc5cc9cccccccoc5cc9oc%13=O

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3occc3cc2cc1-c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OC2CC3OCCC3CC2CC1C1CCC2OCOC2C1

Scaffold Graph level:
CC1CC2CC3CCCC3CC2CC1C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-3-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 0.733

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Chemical structure download