NAV

Minnelide free acid

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

Identification

Generic Name
Minnelide free acid
DrugBank Accession Number
DB17260
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 470.411
Monoisotopic: 470.134184067
Chemical Formula
C21H27O10P
Synonyms
  • Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3h)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-8b-methyl-6a-(1-methylethyl)-6-((phosphonooxy)methoxy)-, (3bs,4as,5ar,6r,6as,7as,7bs,8as,8bs)-
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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
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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
15OP6DI2OA
CAS number
1254885-39-6
InChI Key
QROUIGQWVUTWFM-RWBWCDHPSA-N
InChI
InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1
IUPAC Name
({[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl]oxy}methoxy)phosphonic acid
SMILES
[H][C@@]12C[C@@H]3O[C@@]33[C@H](OCOP(O)(O)=O)[C@]4(O[C@H]4[C@@H]4O[C@]34[C@@]1(C)CCC1=C2COC1=O)C(C)C

References

General References
Not Available
ChemSpider
32741759
ChEMBL
CHEMBL3742465
ZINC
ZINC000072400677

Clinical Trials

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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 Solubility5.31 mg/mLALOGPS
logP1.15ALOGPS
logP1.27Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)1.46Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area139.88 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity103.99 m3·mol-1Chemaxon
Polarizability44.6 Å3Chemaxon
Number of Rings7Chemaxon
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at November 30, 2022 19:45 / Updated at December 01, 2022 11:36