• GreenMolBD CID : 106
  • 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]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • 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/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27?,28-,29-/m1/s1
  • Canonical SMILES : CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)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; 6-hydroxysteroids; 3-oxo delta-4-steroids; Delta-4-steroids; Cyclohexenones; Secondary alcohols; Cyclic alcohols and derivatives; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic homopolycyclic compounds

1.5. Substituents

Triterpenoid; Stigmastane-skeleton; 3-oxo-delta-4-steroid; 3-oxosteroid; 6-hydroxysteroid; Oxosteroid; Hydroxysteroid; Delta-4-steroid; Cyclohexenone; Cyclic alcohol; Cyclic ketone; Secondary alcohol; Ketone; Organic oxygen compound; Hydrocarbon derivative; Carbonyl group; Organic oxide; Organooxygen compound; Alcohol; Aliphatic homopolycyclic compound

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
-258.65884 4.89 -5.008 -10.06042 0.04493 5.053

4. Compound Reactivity

2 0 2

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 5.27058 12986.6 0.00517943 Moderate Weak Severe Degradable 2.29E-5 0.436965

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 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
162190427AK Scientific, Inc. (AKSCI)Source URLSource DetailW2341Source Record URL
215784015AKos Consulting & SolutionsSource URLSource DetailAKOS022184612Source Record URL
249864655SyntreeSource URLSource DetailST24045409Source Record URL
318981494Chem-Space.com DatabaseSource URLSource DetailCSC016990134Source Record URL
341106644Boc SciencesSource URLSource Detail36450-02-9Source Record URL
252076678Bide Pharmatech Ltd.Source URLSource DetailBD235857Source Record URL
252420509MolepediaSource URLSource DetailM90230715PSource Record URL
3565451451717 CheMall CorporationSource URLSource DetailBG01418991Source Record URL
368511026AmbinterSource URLSource DetailAmb22748389Source Record URL
250213144Founder PharmaSource URLSource DetailFD29027Source Record URL