Summary
IMPPAT Phytochemical identifier: IMPHY011877
Phytochemical name: Stigmast-7-enol
Synonymous chemical names:7-stigmasterol, delta (7)-stigmasterol
External chemical identifiers:CID:3080632, SureChEMBL:SCHEMBL4625070
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]1C2=CCC2[C@]1(C)CC[C@@H](C2)O)CInChI:
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22?,23+,25-,26+,27+,28+,29-/m1/s1InChIKey:
YSKVBPGQYRAUQO-CIOZMNKUSA-NDeepSMILES:
CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H]C6)O)))))))))))))))))CFunctional groups:
CC=C(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1Scaffold 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: Stigmastane steroids
NP-Likeness score: 2.729
Chemical structure download