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Identification
Name5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
Accession NumberDB08510
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 418.5662
Monoisotopic: 418.271924326
Chemical FormulaC25H38O5
InChI KeyInChIKey=UVTGFMKBPVLATL-DSOJQRAMSA-N
InChI
InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1
IUPAC Name
4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-oxobutanoic acid
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O)C(C)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentSteroid esters
Alternative Parents
Substituents
  • Pregnane-skeleton
  • Steroid ester
  • 20-oxosteroid
  • Oxosteroid
  • Dicarboxylic acid or derivatives
  • Ketone
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9796
Blood Brain Barrier+0.9621
Caco-2 permeable-0.5911
P-glycoprotein substrateSubstrate0.6091
P-glycoprotein inhibitor IInhibitor0.6459
P-glycoprotein inhibitor IIInhibitor0.7897
Renal organic cation transporterNon-inhibitor0.8611
CYP450 2C9 substrateNon-substrate0.8037
CYP450 2D6 substrateNon-substrate0.9344
CYP450 3A4 substrateSubstrate0.6864
CYP450 1A2 substrateNon-inhibitor0.955
CYP450 2C9 inhibitorNon-inhibitor0.9104
CYP450 2D6 inhibitorNon-inhibitor0.9767
CYP450 2C19 inhibitorNon-inhibitor0.9579
CYP450 3A4 inhibitorNon-inhibitor0.8218
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9769
Ames testNon AMES toxic0.9169
CarcinogenicityNon-carcinogens0.9299
BiodegradationNot ready biodegradable0.9862
Rat acute toxicity2.1566 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9442
hERG inhibition (predictor II)Non-inhibitor0.7179
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00175 mg/mLALOGPS
logP4.37ALOGPS
logP4.25ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.95 m3·mol-1ChemAxon
Polarizability48.06 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Immunoglobulin receptor binding
Specific Function:
Not Available
Gene Name:
IGHG2
Uniprot ID:
P01859
Molecular Weight:
35900.445 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:32 / Updated on August 17, 2016 12:24