Isosteviol
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Isosteviol
- DrugBank Accession Number
- DB16870
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 318.457
Monoisotopic: 318.219494826 - Chemical Formula
- C20H30O3
- Synonyms
- Iso-steviol
- Ketoisostevic acid
- External IDs
- NSC-231875
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
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 091QB7QO95
- CAS number
- 27975-19-5
- InChI Key
- KFVUFODCZDRVSS-XGBBNYNSSA-N
- InChI
- InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
- IUPAC Name
- (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
- SMILES
- [H][C@@]12CC[C@@]3(C)C[C@@]1(CC3=O)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 89905
- BindingDB
- 50504374
- ChEBI
- 189936
- ChEMBL
- CHEMBL462653
- ZINC
- ZINC000004044743
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 0.00765 mg/mL ALOGPS logP 3.72 ALOGPS logP 4.5 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 4.65 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 88.21 m3·mol-1 Chemaxon Polarizability 36.22 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 splash10-0zfr-0089000000-0c7df8919cdfea7c43fc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-699977c9fa76816972aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-1b4026f2f12819e0db3e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0391000000-954f3cb3ea22728e9f01 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-6009000000-17e5e5a2e610afa9a226 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-2932000000-7ce1bc4d7b35c586c569 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]- 181.0102472 predictedDarkChem Lite v0.1.0 [M+H]+ 181.0212472 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.2672472 predictedDarkChem Lite v0.1.0
Drug created at July 26, 2022 22:16 / Updated at December 01, 2022 11:31