Summary

IMPPAT Phytochemical identifier: IMPHY001118

Phytochemical name: Nallaflavanone

Synonymous chemical names:
nallaflavanone, nallaflavone

External chemical identifiers:
CID:102275257

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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)c1cc(OC)c(c(c1)OC)O)O)OC

InChI:
InChI=1S/C36H34O13/c1-42-18-11-20(37)32-21(38)13-24(48-27(32)12-18)16-7-19(35(47-6)30(10-16)46-5)31-26(43-2)15-23(40)33-22(39)14-25(49-36(31)33)17-8-28(44-3)34(41)29(9-17)45-4/h7-12,15,24-25,37,40-41H,13-14H2,1-6H3/t24-,25-/m0/s1

InChIKey:
OJXPWYGYJZANPU-DQEYMECFSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)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: 1.166

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Chemical structure download