NAV

Tanshinone I

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tanshinone I
DrugBank Accession Number
DB16886
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 276.291
Monoisotopic: 276.078644246
Chemical Formula
C18H12O3
Synonyms
  • Tanshinon I
  • Tanshinone A
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
03UUH3J385
CAS number
568-73-0
InChI Key
AIGAZQPHXLWMOJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
IUPAC Name
1,6-dimethyl-10H,11H-phenanthro[1,2-b]furan-10,11-dione
SMILES
CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C(C)C=CC=C12

References

General References
Not Available
Human Metabolome Database
HMDB0258714
ChemSpider
102863
BindingDB
51317
ChEBI
149906
ChEMBL
CHEMBL363535
ZINC
ZINC000002558154

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0116 mg/mLALOGPS
logP3.38ALOGPS
logP4Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area47.28 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity80.07 m3·mol-1Chemaxon
Polarizability29.7 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/MSsplash10-004i-0090000000-878b052a61c1da85d0f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-e48a8c6e3f6dcb1c9ea1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-0c62f26c67f59ab0c36e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0090000000-f293cc3cc8c1b2105bc0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dm-0590000000-bc45a5891966922c9e42
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0490000000-692c5c31fa9a8327cbe1
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]-171.6522389
predicted
DarkChem Lite v0.1.0
[M-H]-158.55956
predicted
DeepCCS 1.0 (2019)
[M+H]+172.3452389
predicted
DarkChem Lite v0.1.0
[M+H]+160.91756
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.2402389
predicted
DarkChem Lite v0.1.0
[M+Na]+167.36876
predicted
DeepCCS 1.0 (2019)

Drug created at July 28, 2022 19:35 / Updated at December 01, 2022 11:32