Ursadiol
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Ursadiol
- DrugBank Accession Number
- DB14555
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 442.728
Monoisotopic: 442.38108085 - Chemical Formula
- C30H50O2
- Synonyms
- Coflodiol
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.Not Available
- Food Interactions
- No interactions found.
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Triterpenoids
- Direct Parent
- Triterpenoids
- Alternative Parents
- Secondary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homopolycyclic compound / Cyclic alcohol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Secondary alcohol / Triterpenoid
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3D089V7L0K
- CAS number
- 37384-13-7
- InChI Key
- RTLXJEJRLWILSU-GWNGJUQLSA-N
- InChI
- InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
- IUPAC Name
- (3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol
- SMILES
- [H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)[C@@H](O)C[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C
References
- General References
- Not Available
- External Links
- ChemSpider
- 4438027
- 2045735
- ZINC
- ZINC000033816140
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00253 mg/mL ALOGPS logP 6.33 ALOGPS logP 6.13 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 19.49 Chemaxon pKa (Strongest Basic) -0.3 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 133.16 m3·mol-1 Chemaxon Polarizability 54.73 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No 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 splash10-000f-0006900000-35666670f395a7d0af40 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-0039aff35b21fb3f3feb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-5d73658cb9558bf5004d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udv-1589500000-66da7f81348ef3dc3422 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-6a89389b68618c8e64b8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00g0-0792100000-27dd0a967d0fed153680 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]- 217.441987 predictedDarkChem Lite v0.1.0 [M-H]- 217.853287 predictedDarkChem Lite v0.1.0 [M+H]+ 214.747987 predictedDarkChem Lite v0.1.0 [M+H]+ 215.353487 predictedDarkChem Lite v0.1.0 [M+Na]+ 216.066987 predictedDarkChem Lite v0.1.0 [M+Na]+ 215.070487 predictedDarkChem Lite v0.1.0
Drug created at July 20, 2018 15:59 / Updated at July 01, 2020 02:41