Summary

IMPPAT Phytochemical identifier: IMPHY007893

Phytochemical name: Derrusnin

Synonymous chemical names:
derrusnin

External chemical identifiers:
CID:1715307, ChEMBL:CHEMBL1526572, ChEBI:114201

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)oc(=O)c(c2OC)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C19H16O7/c1-21-11-7-14(22-2)17-15(8-11)26-19(20)16(18(17)23-3)10-4-5-12-13(6-10)25-9-24-12/h4-8H,9H2,1-3H3

InChIKey:
PZYZNVLXKYMURF-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)oc=O)cc6OC)))cccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2cc1-c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OC2CCCCC2CC1C1CCC2OCOC2C1

Scaffold Graph level:
CC1CC2CCCCC2CC1C1CCC2CCCC2C1

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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: Simple coumarins

NP-Likeness score: 0.719

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Chemical structure download