Summary

IMPPAT Phytochemical identifier: IMPHY013629

Phytochemical name: 11-Methylgerberinol

Synonymous chemical names:
11-methylgerberinol

External chemical identifiers:
CID:101690823, ChEBI:172609, ZINC:ZINC000014591850

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Chemical structure information

SMILES:
O=c1oc2cccc(c2c(c1C(c1c(=O)oc2c(c1O)c(C)ccc2)C)O)C

InChI:
InChI=1S/C22H18O6/c1-10-6-4-8-13-15(10)19(23)17(21(25)27-13)12(3)18-20(24)16-11(2)7-5-9-14(16)28-22(18)26/h4-9,12,23-24H,1-3H3

InChIKey:
DVOGDIBWOOVRGI-UHFFFAOYSA-N

DeepSMILES:
O=cocccccc6cc%10Ccc=O)occc6O))cC)ccc6)))))))))C)))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: 0.5

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Chemical structure download