• GreenMolBD CID : 120
  • Molecular Formula : C28H44O3
  • Molecular Weight : 428.657
  • Exact Molecular Mass : 428.329
  • InChI : InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,22-,24-,25-,26+,27+,28-/m0/s1
  • Canonical SMILES : CC(C)C(C)C=CC(C)C1CCC2=C3C(CCC12C)C4(CCC(CC45C(C3O)O5)O)C
  • Isomeric SMILES : CC(C)C(C)/C=C/C(C)C1CCC2=C3C(CCC12C)C4(CCC(CC45C(C3O)O5)O)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

1.2. Taxonomy Tree

1.3. Alternative Parent

5,6-epoxysteroids; Oxepanes; Secondary alcohols; Cyclic alcohols and derivatives; Oxacyclic compounds; Epoxides; Dialkyl ethers; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic heteropolycyclic compounds

1.5. Substituents

Ergostane-skeleton; 5; 6-epoxysteroid; Oxepane; Cyclic alcohol; Secondary alcohol; Oxacycle; Organoheterocyclic compound; Ether; Oxirane; Dialkyl ether; Organic oxygen compound; Hydrocarbon derivative; Organooxygen compound; Alcohol; Aliphatic heteropolycyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
5.6569 52.99 2 3 31 4 0 0 12.4463 644.335 434.87 0.66527

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-219.936169 3 -4.273 -9.4225 0.87661 5.15

4. Compound Reactivity

1 1 6

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 0.707901 3596.92 0.00167566 Moderate Weak None Degradable 0.000340805 0.819778

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