Summary
IMPPAT Phytochemical identifier: IMPHY009544
Phytochemical name: Stigmastanone
Synonymous chemical names:stigmastanone
External chemical identifiers:CID:129638838
Chemical structure information
SMILES:
CC([C@H](C(=O)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C)CInChI:
InChI=1S/C29H50O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h19-20,22-27H,7-18H2,1-6H3/t20-,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1InChIKey:
OUNQMDKBNNZVLU-LODVYVAKSA-NDeepSMILES:
CC[C@H]C=O)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C)))))CFunctional groups:
CC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Stigmastanes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Cholestane steroids
NP-Likeness score: 2.014
Chemical structure download