Cryptotanshinone
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Cryptotanshinone
- DrugBank Accession Number
- DB15579
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 296.366
Monoisotopic: 296.141244504 - Chemical Formula
- C19H20O3
- Synonyms
- Cryptotanshinon
- Cryptotanshinone
- Tanshinone C
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
- 5E9SXT166N
- CAS number
- 35825-57-1
- InChI Key
- GVKKJJOMQCNPGB-JTQLQIEISA-N
- InChI
- InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
- IUPAC Name
- (1R)-1,6,6-trimethyl-1H,2H,6H,7H,8H,9H,10H,11H-phenanthro[1,2-b]furan-10,11-dione
- SMILES
- C[C@H]1COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC2(C)C
References
- General References
- Not Available
- External Links
- ChemSpider
- 140851
- BindingDB
- 57938
- ChEMBL
- CHEMBL187460
- ZINC
- ZINC000002109876
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 0.00976 mg/mL ALOGPS logP 4.32 ALOGPS logP 3.89 Chemaxon logS -4.5 ALOGPS pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.37 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 86.41 m3·mol-1 Chemaxon Polarizability 33.26 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 splash10-0002-0090000000-5cfa287c641f09cf23ed Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-a4eeaff90c190e779d88 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0090000000-0c58356f72030d7c03ae Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-0090000000-3d3724ed39dc388b8227 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0190000000-e776f3b57af8e3c0e1a0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-2290000000-e7e2ec70fe75bac38f72 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]- 180.6640831 predictedDarkChem Lite v0.1.0 [M+H]+ 180.8640831 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.0130831 predictedDarkChem Lite v0.1.0
Drug created at December 10, 2019 18:39 / Updated at June 12, 2020 16:53