Summary

IMPPAT Phytochemical identifier: IMPHY009167

Phytochemical name: Volubilinin

Synonymous chemical names:
volubilinin, volubilinin (8-c-glucoside of tectorigenin-4'-methyl ether)

External chemical identifiers:
CID:44257340

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c(OC)c(c2c1occ(c2=O)c1ccc(cc1)OC)O

InChI:
InChI=1S/C23H24O11/c1-31-10-5-3-9(4-6-10)11-8-33-21-13(15(11)25)17(27)23(32-2)18(28)14(21)22-20(30)19(29)16(26)12(7-24)34-22/h3-6,8,12,16,19-20,22,24,26-30H,7H2,1-2H3/t12?,16-,19+,20?,22+/m1/s1

InChIKey:
BLIRHCSFBFMKSD-WGQWQVBVSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cOC))ccc6occc6=O))cccccc6))OC)))))))))))O

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.734

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Chemical structure download