Summary

IMPPAT Phytochemical identifier: IMPHY013394

Phytochemical name: Volubilin

Synonymous chemical names:
volubilin

External chemical identifiers:
CID:44257335

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1[C@@H]1O[C@@H](C)[C@@H](C(C1O)O)O)occ(c2=O)c1ccc(cc1)OC

InChI:
InChI=1S/C23H24O9/c1-10-18(25)20(27)21(28)23(32-10)17-15(30-3)8-14(24)16-19(26)13(9-31-22(16)17)11-4-6-12(29-2)7-5-11/h4-10,18,20-21,23-25,27-28H,1-3H3/t10-,18-,20?,21?,23-/m0/s1

InChIKey:
DXJQWYBXEGXWSW-QMWIWVMZSA-N

DeepSMILES:
COcccO)ccc6[C@@H]O[C@@H]C)[C@@H]CC6O))O))O))))))occc6=O))cccccc6))OC

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: 1.695

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Chemical structure download