Summary

IMPPAT Phytochemical identifier: IMPHY004269

Phytochemical name: Spirostan-3-one, (5alpha,25R)-

Synonymous chemical names:
yuccagenone

External chemical identifiers:
CID:101692, ChEMBL:CHEMBL1770684, ZINC:ZINC000071341247, SureChEMBL:SCHEMBL8770612

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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[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C

InChI:
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey:
CIBAPVLFORANSS-AIEOQHCFSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)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: 3.055

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Chemical structure download