Summary

IMPPAT Phytochemical identifier: IMPHY012360

Phytochemical name: Kolaflavanone

Synonymous chemical names:
kolaflavanone

External chemical identifiers:
CID:155169, ChEBI:28521, ZINC:ZINC000004098327, FDASRS:VY4E467596, SureChEMBL:SCHEMBL4742819

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Chemical structure information

SMILES:
COc1ccc(cc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc(c2[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O

InChI:
InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1

InChIKey:
GJWXCPDVDRIBKP-CNTBMXMRSA-N

DeepSMILES:
COcccccc6O)))[C@H]OccC=O)[C@@H]6O)))cO)ccc6[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))O

Functional groups:
CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1cccc2C1C(=O)c2ccccc2OC1c1ccccc1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 1.911

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Chemical structure download