Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002712

Phytochemical name: Sarsasapogenin

Synonymous chemical names:
sarsapogenin, sarsa-sapogenin, sarsasapogenin

External chemical identifiers:
CID:CID_92095, ChEMBL:CHEMBL1171146, ChEBI:CHEBI:15578, ZINC:ZINC000008218968, FDASRS:CFS802C28F, SureChEMBL:SCHEMBL180164, MolPort-005-932-869

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

InChI:
InChI=1S/C27H44O3/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/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

InChIKey:
GMBQZIIUCVWOCD-WWASVFFGSA-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)CC[C@@H]C6)O))))))))))C

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS089401, MSBNK-RIKEN_ReSpect-PS089402, MSBNK-RIKEN_ReSpect-PS089403, MSBNK-RIKEN_ReSpect-PS089404

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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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: 3.087

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Chemical structure download