Summary

IMPPAT Phytochemical identifier: IMPHY010716

Phytochemical name: Isocalycopterone

Synonymous chemical names:
isocalycopterone

Chemical structure information

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

InChI:
InChI=1S/C36H36O10/c1-38-25-19-24(21-15-11-8-12-16-21)44-30-26(25)29-27(31(39-2)33(30)41-4)35(43-6)34(42-5)32(40-3)28(37)22-17-18-23(45-36(22,35)46-29)20-13-9-7-10-14-20/h7-17,23-25H,18-19H2,1-6H3/t23-,24-,25+,35+,36-/m1/s1

InChIKey:
AOIFTQSYQCTSIR-COISEEMESA-N

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

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

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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), Flavanones

NP-Likeness score: 2.069

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Chemical structure download