Summary

IMPPAT Phytochemical identifier: IMPHY004960

Phytochemical name: Casticin

Synonymous chemical names:
casticin, vitexicarpin

External chemical identifiers:
CID:5315263, ChEMBL:CHEMBL452767, ChEBI:69355, ZINC:ZINC000006018556, FDASRS:753GT729OU, SureChEMBL:SCHEMBL382354, MolPort-005-938-589

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Chemical structure information

SMILES:
COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)OC

InChI:
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

InChIKey:
PJQLSMYMOKWUJG-UHFFFAOYSA-N

DeepSMILES:
COcccoccccccc6)O))OC))))))cc=O)c6cc%10OC)))O))))OC

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

NP-Likeness score: 1.265

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Chemical structure download