NAV

Cryptotanshinone

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
3D
Similar Structures
Weight
Average: 296.366
Monoisotopic: 296.141244504
Chemical Formula
C19H20O3
Synonyms
  • Cryptotanshinon
  • Cryptotanshinone
  • Tanshinone C
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
ChemSpider
140851
BindingDB
57938
ChEMBL
CHEMBL187460
ZINC
ZINC000002109876

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00976 mg/mLALOGPS
logP4.32ALOGPS
logP3.89Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area43.37 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity86.41 m3·mol-1Chemaxon
Polarizability33.26 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-5cfa287c641f09cf23ed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-a4eeaff90c190e779d88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0090000000-0c58356f72030d7c03ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0090000000-3d3724ed39dc388b8227
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0190000000-e776f3b57af8e3c0e1a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-2290000000-e7e2ec70fe75bac38f72
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.6640831
predicted
DarkChem Lite v0.1.0
[M+H]+180.8640831
predicted
DarkChem Lite v0.1.0
[M+Na]+181.0130831
predicted
DarkChem Lite v0.1.0

Drug created at December 10, 2019 18:39 / Updated at June 12, 2020 16:53