NAV

Dihydrocapsiate

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

Identification

Generic Name
Dihydrocapsiate
DrugBank Accession Number
DB15398
Background

Dihydrocapsiate is under investigation in clinical trial NCT00999297 (Effect of 4-week Dihydrocapsiate Ingestion on Resting Metabolic Rate).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 308.4125
Monoisotopic: 308.198759384
Chemical Formula
C18H28O4
Synonyms
Not Available
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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
W2F7769AEU
CAS number
205687-03-2
InChI Key
RBCYRZPENADQGZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
IUPAC Name
(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
SMILES
COC1=C(O)C=CC(COC(=O)CCCCCCC(C)C)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0034781
ChemSpider
8049443
ZINC
ZINC000013481841

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 Solubility0.0129 mg/mLALOGPS
logP5ALOGPS
logP4.84Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.91Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.76 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity87.25 m3·mol-1Chemaxon
Polarizability36.52 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002o-6930000000-a8af7bf1fb7e15a6f053
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-1900000000-76014d6856a3b9617f44
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-a7b866e8f7b549d1df9b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-2900000000-9fe814361f16a21ea32d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-1920000000-2c59018ce0ae207a57ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-eb83ae07f2e2cd7a6b82
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-059i-3910000000-180b032b0a143b94ddc5
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]-202.7042359
predicted
DarkChem Lite v0.1.0
[M-H]-197.6498359
predicted
DarkChem Lite v0.1.0
[M-H]-202.1475359
predicted
DarkChem Lite v0.1.0
[M-H]-189.90358
predicted
DeepCCS 1.0 (2019)
[M+H]+206.4175359
predicted
DarkChem Lite v0.1.0
[M+H]+200.4708359
predicted
DarkChem Lite v0.1.0
[M+H]+205.4420359
predicted
DarkChem Lite v0.1.0
[M+H]+192.26157
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.6119359
predicted
DarkChem Lite v0.1.0
[M+Na]+197.1758359
predicted
DarkChem Lite v0.1.0
[M+Na]+201.5153359
predicted
DarkChem Lite v0.1.0
[M+Na]+198.35481
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:25 / Updated at June 12, 2020 16:53