Summary

IMPPAT Phytochemical identifier: IMPHY001108

Phytochemical name: Calycopterin

Synonymous chemical names:
calycopterin

External chemical identifiers:
CID:10429470, ChEMBL:CHEMBL512767, ZINC:ZINC000014437230, FDASRS:8794DO3YB5, SureChEMBL:SCHEMBL2214965

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)c(c(c2OC)OC)OC)c1ccc(cc1)O

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

InChIKey:
PIUSRRUXGNYCSS-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6OC)))OC)))OC)))))))cccccc6))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: 1.382

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Chemical structure download