Summary

IMPPAT Phytochemical identifier: IMPHY002477

Phytochemical name: Zizogenin

Synonymous chemical names:
zizogenin

External chemical identifiers:
CID:101277353

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(O)[C@@H]3[C@]([C@H]1CC2=O)(C)CC(C(=O)C3)O)C

InChI:
InChI=1S/C27H40O6/c1-13-5-6-27(32-12-13)14(2)24-22(33-27)9-17-15-7-19(28)18-8-20(29)21(30)11-25(18,3)16(15)10-23(31)26(17,24)4/h13-19,21-22,24,28,30H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19?,21?,22+,24+,25-,26-,27-/m1/s1

InChIKey:
DKHVHVHOBHDUML-DSKKPXBBSA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCO)[C@@H][C@][C@H]6CC%10=O))))C)CCC=O)C6))O)))))))))C

Functional groups:
CC(C)=O, CO, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CC(=O)C2C4CC5(CCCCO5)OC4CC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CC(O)C2C4CC5(CCCCO5)OC4CC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CC(C)C2C4CC5(CCCCC5)CC4CC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.212

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Chemical structure download