Summary

IMPPAT Phytochemical identifier: IMPHY006127

Phytochemical name: Hibifolin

Synonymous chemical names:
hibifolin

External chemical identifiers:
CID:5490334, ChEMBL:CHEMBL1822703, ZINC:ZINC000059771980, MolPort-047-408-989

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O

InChI:
InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1

InChIKey:
KHVMAMXQPVHXTJ-ORYXKJSJSA-N

DeepSMILES:
O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))OccO)cccc6occccccc6)O))O)))))cc6=O))O))))))O

Functional groups:
CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.981

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Chemical structure download