Stigmasta-5-en-3-ol-7-one

  • GreenMolBD CID : 109
  • Molecular Formula : C29H48O2
  • Molecular Weight : 428.701
  • Exact Molecular Mass : 428.365
  • IUPAC Name : (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
  • InChI : InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22?,23-,24+,25+,27+,28+,29-/m1/s1
  • InChI Key : ICFXJOAKQGDRCT-LBBQPNPDSA-N
  • Canonical SMILES : CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
  • Isomeric SMILES : CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

1.2. Taxonomy Tree

  • Intermediate Tree Nodes

1.3. Alternative Parent

1.4. Molecular Framework

1.5. Substituents

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
7.2038 37.3 1 2 31 6 0 0 12.8607 670.557 459.458 0.63932

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-258.132985 3.85 -5.107 -10.18091 -0.03331 5.074

4. Compound Reactivity

DLP nRFG nLMR
2 0 3

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 2.28722 13082.5 0.00387814 Moderate Weak None Degradable 2.11E-5 0.424212

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
7-oxo-beta-sitosterol
3-Hydroxystigmast-5-en-7-one
SCHEMBL4330491
CTK4E3982
AKOS032948457
Stigmasta-5-en-3-ol-7-one

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Stigmasta-5-en-3-ol-7-one
Abelmoschus esculentus (L.) Moench 4

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
340472445Ark Pharma Scientific LimitedSource URLSource DetailN-1478Source Record URL
254770227Boc SciencesSource URLSource Detail2034-74-4Source Record URL
342381788AKos Consulting & SolutionsSource URLSource DetailAKOS032948457Source Record URL
162812299ChemTikSource URLSource DetailCTK4E3982Source Record URL