Summary

IMPPAT Phytochemical identifier: IMPHY009636

Phytochemical name: Rubilactone

Synonymous chemical names:
rubilactone

External chemical identifiers:
CID:132415, ChEMBL:CHEMBL502634, SureChEMBL:SCHEMBL16453602

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Chemical structure information

SMILES:
COC(=O)c1c(O)c2ccccc2c2c1ccc(=O)o2

InChI:
InChI=1S/C15H10O5/c1-19-15(18)12-10-6-7-11(16)20-14(10)9-5-3-2-4-8(9)13(12)17/h2-7,17H,1H3

InChIKey:
DYHKKGMKQBRCCG-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccO)cccccc6cc%10ccc=O)o6

Functional groups:
c=O, cC(=O)OC, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3ccccc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.778

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Chemical structure download