Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017951

Phytochemical name: Heratomol

Synonymous chemical names:
Heratomol

External chemical identifiers:
CID:CID_10465441

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1ccoc1c(c2)O

InChI:
InChI=1S/C11H6O4/c12-8-5-6-1-2-9(13)15-10(6)7-3-4-14-11(7)8/h1-5,12H

InChIKey:
ZKCVFMVZXPEHMD-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccoc5cc9)O

Functional groups:
c=O, coc, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.671

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Chemical structure download