Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:53:33 UTC
Updated at2024-09-11 22:53:33 UTC
NP-MRD IDNP0339651
Secondary Accession NumbersNone
Natural Product Identification
Common Namepregn-5-ene-3,20-dione
Description pregn-5-ene-3,20-dione was first documented in 1985 (PMID: 3864439). Based on a literature review a small amount of articles have been published on pregn-5-ene-3,20-dione (PMID: 10550629) (PMID: 3348885) (PMID: 3564087).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H30O2
Average Mass314.4690 Da
Monoisotopic Mass314.22458 Da
IUPAC Name1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
Traditional Name1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
CAS Registry NumberNot Available
SMILES
CC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3
InChI KeyMNRHZPCIEGLWGK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.79ChemAxon
pKa (Strongest Acidic)16.17ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity92.73 m³·mol⁻¹ChemAxon
Polarizability36.88 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Finsterbusch A, Lindemann P, Grimm R, Eckerskorn C, Luckner M: Delta(5)-3beta-hydroxysteroid dehydrogenase from Digitalis lanata Ehrh. - a multifunctional enzyme in steroid metabolism? Planta. 1999 Oct;209(4):478-86. doi: 10.1007/s004250050751. [PubMed:10550629 ]
  2. Dibbelt L, Schulte-Uebbing C, Kuss E: Human placental glutathione transferase: interactions with steroids. Biol Chem Hoppe Seyler. 1988 Jan;369(1):23-8. doi: 10.1515/bchm3.1988.369.1.23. [PubMed:3348885 ]
  3. Harnik M, Carmely S, Cojocaru M, Kashman Y: Synthesis of 18,19-dihydroxycorticosterone. Steroids. 1986 Feb-Mar;47(2-3):205-13. doi: 10.1016/0039-128x(86)90089-9. [PubMed:3564087 ]
  4. Sharp RB, Senior MB, Penning TM: Potent inhibition of mammalian progesterone synthesis by 2 alpha-cyanoprogesterone. Biochem J. 1985 Sep 15;230(3):587-94. doi: 10.1042/bj2300587. [PubMed:3864439 ]