Summary

IMPPAT Phytochemical identifier: IMPHY007749

Phytochemical name: Caryatin

Synonymous chemical names:
caryatin

External chemical identifiers:
CID:5489501, ChEMBL:CHEMBL2043331, ChEBI:174457, ZINC:ZINC000005998787, SureChEMBL:SCHEMBL11149169

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(OC)cc(c2)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3

InChIKey:
AOFQCVDYMNHCKD-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cOC))ccc6)O)))))))cccccc6)O))O

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: 1.565

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Chemical structure download