Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009964

Phytochemical name: Calycopterone

Synonymous chemical names:
calycopterone

External chemical identifiers:
CID:CID_10100323, ChEMBL:CHEMBL34316, ZINC:ZINC000029250488

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Chemical structure information

SMILES:
CO[C@H]1C[C@@H](Oc2c1c1O[C@]34[C@@](c1c(c2OC)O)(OC)C(=C(C(=O)C4=CC[C@@H](O3)c1ccccc1)OC)OC)c1ccccc1

InChI:
InChI=1S/C35H34O10/c1-38-24-18-23(20-14-10-7-11-15-20)43-30-25(24)29-26(28(37)31(30)39-2)34(42-5)33(41-4)32(40-3)27(36)21-16-17-22(44-35(21,34)45-29)19-12-8-6-9-13-19/h6-16,22-24,37H,17-18H2,1-5H3/t22-,23-,24+,34+,35-/m1/s1

InChIKey:
CRTQTCGLSVSTRI-ZXTJMZMPSA-N

DeepSMILES:
CO[C@H]C[C@@H]Occ6cO[C@@][C@@]c5cc9OC)))O)))OC))C=CC=O)C6=CC[C@@H]O%10)cccccc6)))))))))))OC)))OC))))))))))cccccc6

Functional groups:
COC, cO[C@@]12CC(OC)=C(OC)C(=O)C1=CCCO2, cOC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2c3ccc4c(c3OC23OC(c2ccccc2)CC=C13)CCC(c1ccccc1)O4

Scaffold Graph/Node level:
OC1CCC2C3CCC4OC(C5CCCCC5)CCC4C3OC23OC(C2CCCCC2)CCC13

Scaffold Graph level:
CC1CCC2C3CCC4CC(C5CCCCC5)CCC4C3CC23CC(C2CCCCC2)CCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 2.212

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Chemical structure download