• GreenMolBD CID : 122
  • Molecular Formula : C29H48O2
  • Molecular Weight : 428.701
  • Exact Molecular Mass : 428.365
  • IUPAC Name : (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
  • 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/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
  • Canonical SMILES : CCC(C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C
  • Isomeric SMILES : CCC(/C=C/C(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

1.3. Alternative Parent

Triterpenoids; C24-propyl sterols and derivatives; 7-hydroxysteroids; 3-beta-hydroxysteroids; 3-beta-hydroxy delta-5-steroids; Delta-5-steroids; Secondary alcohols; Cyclic alcohols and derivatives; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic homopolycyclic compounds

1.5. Substituents

C24-propyl-sterol-skeleton; Stigmastane-skeleton; Triterpenoid; 3-hydroxy-delta-5-steroid; 3-hydroxysteroid; Hydroxysteroid; 7-hydroxysteroid; 3-beta-hydroxy-delta-5-steroid; 3-beta-hydroxysteroid; Delta-5-steroid; Cyclic alcohol; Secondary alcohol; Alcohol; Organooxygen compound; Hydrocarbon derivative; Organic oxygen compound; Aliphatic homopolycyclic compound

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
-239.944717 2.47 -4.489 -9.80516 0.82665 5.316

4. Compound Reactivity

2 0 5

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 1.90194 7332.48 0.00246627 Mild Weak Severe Degradable 2.69E-5 0.296878

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


8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
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
349213648Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0731794Source Record URL
346552507LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN03251524Source Record URL
3565451411717 CheMall CorporationSource URLSource DetailBG01418987Source Record URL
274953268ChemFacesSource URLSource DetailCFN97114Source Record URL
267750939ZINCSource URLSource DetailZINC96023684Source Record URL
313232094MolPortSource URLSource DetailMolPort-035-706-295Source Record URL
252551456AK Scientific, Inc. (AKSCI)Source URLSource DetailW2350Source Record URL