Summary

IMPPAT Phytochemical identifier: IMPHY009264

Phytochemical name: 3alpha-Hydroxy-5alpha-spirostan-2,12-dione

Synonymous chemical names:
nummularogenin

External chemical identifiers:
CID:21122661

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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=O)(C)CC(=O)[C@H](C3)O)C

InChI:
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-20,22,24,28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20-,22-,24-,25-,26+,27+/m0/s1

InChIKey:
SSJCBJPSMYGDDE-ZADHDCGQSA-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=O))))C)CC=O)[C@H]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=C1CCC2CCC3C(CC(=O)C4C5CC6(CCCCO6)OC5CC34)C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3C(CC(O)C4C5CC6(CCCCO6)OC5CC34)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(CC(C)C4C5CC6(CCCCC6)CC5CC34)C2C1

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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: 3.19

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Chemical structure download