Ergosta-7,22-dien-3-ol

  • GreenMolBD CID : 112
  • Molecular Formula : C28H46O
  • Molecular Weight : 398.675
  • Exact Molecular Mass : 398.355
  • IUPAC Name : (9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
  • InChI : InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21?,22?,24+,25-,26-,27-,28+/m0/s1
  • InChI Key : QOXPZVASXWSKKU-WLUYUHCHSA-N
  • Canonical SMILES : CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
  • Isomeric SMILES : CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)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
7.4107 20.23 1 1 29 4 0 0 12.3506 639.048 436.009 0.623858

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-189.987995 1.57 -4.143 -9.33545 1.0503 5.193

4. Compound Reactivity

DLP nRFG nLMR
5 0 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 1.66683 6053.05 0.00188488 Moderate Weak Moderate Degradable 1.36E-5 0.270324

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
Ergosta-7,22-dien-3-ol
96391-64-9
AC1O5Q3A
SCHEMBL1703698
PL076122
(1R,2S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-9-EN-5-OL
(9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Ergosta-7,22-dien-3-ol
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
341108571Boc SciencesSource URLSource Detail32507-77-0Source Record URL
114556633ABI ChemSource URLSource DetailAC1O5Q3ASource Record URL
241061471ChemMolSource URLSource Detail99070575Source Record URL
241167848ChemMolSource URLSource Detail99176952Source Record URL