Summary

IMPPAT Phytochemical identifier: IMPHY013497

Phytochemical name: Gerberinol

Synonymous chemical names:
gerberinol

External chemical identifiers:
CID:54714260, ChEBI:172592

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Chemical structure information

SMILES:
O=c1oc2cccc(c2c(c1Cc1c(=O)oc2c(c1O)c(C)ccc2)O)C

InChI:
InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3

InChIKey:
JUCUEMBIORWHSB-UHFFFAOYSA-N

DeepSMILES:
O=cocccccc6cc%10Ccc=O)occc6O))cC)ccc6)))))))))))O)))C

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O

Scaffold Graph/Node level:
OC1OC2CCCCC2CC1CC1CC2CCCCC2OC1O

Scaffold Graph level:
CC1CC2CCCCC2CC1CC1CC2CCCCC2CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.41

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Chemical structure download