Summary

IMPPAT Phytochemical identifier: IMPHY013505

Phytochemical name: Pseudosarsasapogenin

Synonymous chemical names:
pseudosarsasapogenin

External chemical identifiers:
CID:56928101

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Chemical structure information

SMILES:
OC[C@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2C1CC[C@H]1[C@]2(C)CC[C@@H](C1)O)C

InChI:
InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18+,19-,20?,21-,22-,24-,25-,26-,27-/m0/s1

InChIKey:
IQDKIMJGXXRZGR-WZEVQZNYSA-N

DeepSMILES:
OC[C@H]CCC=CC)[C@H][C@@H]O5)C[C@@H][C@]5C)CC[C@H]C6CC[C@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))))))C

Functional groups:
CC1=C(C)OCC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(CC3C2CCC2C4CCCCC4CCC23)O1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Furostanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids, Spirostane steroids

NP-Likeness score: 2.505

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Chemical structure download