Summary

IMPPAT Phytochemical identifier: IMPHY000523

Phytochemical name: Anacarduflavanone

Synonymous chemical names:
anacarduflavanone

Chemical structure information

SMILES:
COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(OC)c(c(c1)c1c(OC)cc(c2c1O[C@@H](CC2=O)c1ccc2c(c1)OCO2)O)OC

InChI:
InChI=1S/C35H30O12/c1-40-18-10-20(36)32-21(37)12-26(46-29(32)11-18)17-7-19(34(43-4)30(9-17)42-3)31-28(41-2)14-23(39)33-22(38)13-25(47-35(31)33)16-5-6-24-27(8-16)45-15-44-24/h5-11,14,25-26,36,39H,12-13,15H2,1-4H3/t25-,26-/m0/s1

InChIKey:
ONKQPAHVZHQPKC-UIOOFZCWSA-N

DeepSMILES:
COcccO[C@@H]CC=O)c6cc%10)O)))))cccOC))ccc6)ccOC))cccc6O[C@@H]CC6=O)))cccccc6)OCO5))))))))))))O))))))OC

Functional groups:
c1cOCO1, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2cccc(-c3cccc4c3OC(c3ccc5c(c3)OCO5)CC4=O)c2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCC6OCOC6C5)OC43)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCC6CCCC6C5)CC43)C2)CC2CCCCC12

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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: Flavanones

NP-Likeness score: 1.173

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Chemical structure download