Summary

IMPPAT Phytochemical identifier: IMPHY004340

Phytochemical name: Pinnatin

Synonymous chemical names:
pinnatin

External chemical identifiers:
CID:5320607, ChEMBL:CHEMBL395770, SureChEMBL:SCHEMBL21828759

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Chemical structure information

SMILES:
COc1c2c(=O)cc(oc2cc2c1cco2)c1ccccc1

InChI:
InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3

InChIKey:
QNWOJWLIFBMWKQ-UHFFFAOYSA-N

DeepSMILES:
COccc=O)ccoc6ccc%10cco5))))))))cccccc6

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc3occc3cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.06

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Chemical structure download