Stigmasta-4,22-diene-3beta,6beta-diol

  • GreenMolBD CID : 124
  • Molecular Formula : C29H48O2
  • Molecular Weight : 428.701
  • Exact Molecular Mass : 428.365
  • IUPAC Name : (3S,6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
  • 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/h8-9,16,18-25,27,30-31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1
  • InChI Key : YLQCVNVIULEHRQ-YIWILWCSSA-N
  • Canonical SMILES : CCC(C=CC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C
  • Isomeric SMILES : CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)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
6.7716 40.46 2 2 31 5 0 0 12.9513 671.999 463.271 0.637949

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-237.43752 2.31 -4.246 -9.51978 1.02716 5.273

4. Compound Reactivity

DLP nRFG nLMR
3 0 4

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 2.91617 7380.21 0.00246125 Mild Weak Mild Degradable 2.50E-5 0.289174

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
Stigmasta-4,22-diene-3beta,6beta-diol
167958-89-6
MolPort-039-338-246
ZINC299817898
Stigmasta-4,22-diene-3,6-diol, (3b,6b,22E)-

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Stigmasta-4,22-diene-3beta,6beta-diol
Abelmoschus esculentus (L.) Moench 5

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
348822486Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0340637Source Record URL
252433258MolepediaSource URLSource DetailM90796579PSource Record URL
274952568ChemFacesSource URLSource DetailCFN97930Source Record URL
317213513MolPortSource URLSource DetailMolPort-039-338-246Source Record URL
331483431ZINCSource URLSource DetailZINC299817898Source Record URL