Summary

IMPPAT Phytochemical identifier: IMPHY001067

Phytochemical name: 2'-Hydroxygenistin

Synonymous chemical names:
hydroxygenisten

External chemical identifiers:
CID:10275537, ChEMBL:CHEMBL4176874, ZINC:ZINC000038452135

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-11(17(16)26)10-2-1-8(23)3-12(10)24/h1-5,7,15,18-25,27-29H,6H2/t15-,18-,19+,20-,21-/m1/s1

InChIKey:
VYYHGKQKCBDQKO-CMWLGVBASA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6O)))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.071

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Chemical structure download