Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016773

Phytochemical name: Trigraecum

Synonymous chemical names:
trigraecum

External chemical identifiers:
CID:CID_14376438, ChEBI:CHEBI:174529, ZINC:ZINC000013322309, SureChEMBL:SCHEMBL13730323

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Chemical structure information

SMILES:
COc1cc2c(=O)cc(oc2cc1O)c1ccccc1

InChI:
InChI=1S/C16H12O4/c1-19-16-7-11-12(17)8-14(10-5-3-2-4-6-10)20-15(11)9-13(16)18/h2-9,18H,1H3

InChIKey:
BJBKXYIIWYIZCX-UHFFFAOYSA-N

DeepSMILES:
COcccc=O)ccoc6cc%10O)))))cccccc6

Functional groups:
cOC, cO, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 0.771

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Chemical structure download