Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010183

Phytochemical name: Liqcoumarin

Synonymous chemical names:
liqcoumarin

External chemical identifiers:
CID:CID_11378967, ChEBI:CHEBI:174104, FDASRS:6VBS1TD9FZ

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Chemical structure information

SMILES:
O=c1cc(C)c2c(o1)ccc(c2O)C(=O)C

InChI:
InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3

InChIKey:
UMNMVZFOKSPTJN-UHFFFAOYSA-N

DeepSMILES:
O=cccC)cco6)cccc6O))C=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: 0.561

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Chemical structure download