Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016771

Phytochemical name: Trigoforin

Synonymous chemical names:
Trigoforin(3,4,7-trimethylcoumarin), trigoforin)3,4,7-trimethylcoumarin), Trigoforin, trigoforin

External chemical identifiers:
CID:CID_12267346, SureChEMBL:SCHEMBL3682321

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Chemical structure information

SMILES:
Cc1ccc2c(c1)oc(=O)c(c2C)C

InChI:
InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3

InChIKey:
KAFSSZHADPCOBG-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)oc=O)cc6C))C

Functional groups:
c=O, coc

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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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: -0.248

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Chemical structure download