Bolandiol
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Identification
- Generic Name
- Bolandiol
- DrugBank Accession Number
- DB01554
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
- Weight
- Average: 276.42
Monoisotopic: 276.208930142 - Chemical Formula
- C18H28O2
- Synonyms
- 19-nor-4-androstenediol
- 3beta,17beta-dihydroxyestr-4-ene
- 4-norendiol
- Bolandiol
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your softwareBeclomethasone dipropionate The risk or severity of edema formation can be increased when Bolandiol is combined with Beclomethasone dipropionate. Betamethasone The risk or severity of edema formation can be increased when Bolandiol is combined with Betamethasone. Betamethasone phosphate The risk or severity of edema formation can be increased when Bolandiol is combined with Betamethasone phosphate. Budesonide The risk or severity of edema formation can be increased when Bolandiol is combined with Budesonide. Ciclesonide The risk or severity of edema formation can be increased when Bolandiol is combined with Ciclesonide. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Estrane steroids
- Direct Parent
- Estrogens and derivatives
- Alternative Parents
- 3-hydroxy delta-4-steroids / 3-beta-hydroxysteroids / 17-hydroxysteroids / Delta-4-steroids / Secondary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
- Substituents
- 17-hydroxysteroid / 3-beta-hydroxysteroid / 3-hydroxy-delta-4-steroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Cyclic alcohol / Delta-4-steroid / Estrogen-skeleton / Hydrocarbon derivative
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 49SD6G16U5
- CAS number
- 19793-20-5
- InChI Key
- CMXKUJNZWYTFJN-XFUVECHXSA-N
- InChI
- InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1
- IUPAC Name
- (1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol
- SMILES
- C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9835303
- PubChem Substance
- 46505759
- ChemSpider
- 8011024
- ChEBI
- 145661
- ChEMBL
- CHEMBL307500
- ZINC
- ZINC000026375797
- Wikipedia
- Bolandiol
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0566 mg/mL ALOGPS logP 2.61 ALOGPS logP 2.65 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 17.52 Chemaxon pKa (Strongest Basic) -0.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 80.85 m3·mol-1 Chemaxon Polarizability 33.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-0090000000-d8b4ae9eb8f8f60d1d58 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-79e9b1897920d028e4fe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxu-1950000000-2dd7cd25e598f787661f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-0090000000-378c0ed67261f29b53fd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056s-0900000000-b1017b12f2ca2805cccb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002r-0090000000-d3875980ccad9c14309e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.1310871 predictedDarkChem Lite v0.1.0 [M-H]- 177.44438 predictedDeepCCS 1.0 (2019) [M+H]+ 174.1838871 predictedDarkChem Lite v0.1.0 [M+H]+ 179.80237 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.80232 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51