Summary

IMPPAT Phytochemical identifier: IMPHY002407

Phytochemical name: 5alpha-Stigmastane-3,6-dione

Synonymous chemical names:
5alpha-stigmastane-3,6-dione

External chemical identifiers:
CID:13992092, ZINC:ZINC000034203333, SureChEMBL:SCHEMBL2528969, MolPort-039-052-412

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2)C

InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1

InChIKey:
HMMVBUVVQLUGQA-UMQMBAGDSA-N

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

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21

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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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Stigmastane steroids

NP-Likeness score: 2.407

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Chemical structure download