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Desaspidin

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

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Identification

Generic Name
Desaspidin
DrugBank Accession Number
DB13567
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 446.496
Monoisotopic: 446.194067926
Chemical Formula
C24H30O8
Synonyms
  • Desaspidin
  • Desaspidina
  • Desaspidine
  • Desaspidinum
  • Rosapin
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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
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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

ATC Codes
P02DX01 — Desaspidin
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Butyrophenones / Methoxyphenols / Resorcinols / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Aryl alkyl ketones / Anisoles / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids
show 6 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl aryl ether / Alkyl-phenylketone / Anisole / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Butyrophenone
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KV3495SGKS
CAS number
114-43-2
InChI Key
GAHOBHHMYUYJDT-UHFFFAOYSA-N
InChI
InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3
IUPAC Name
2-butanoyl-6-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
SMILES
CCCC(=O)C1=C(O)C=C(OC)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O

References

General References
Not Available
ChemSpider
10295071
ChEBI
135960
ChEMBL
CHEMBL2105606
Wikipedia
Desaspidin

Clinical Trials

Clinical Trials
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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 Solubility0.0678 mg/mLALOGPS
logP2.83ALOGPS
logP5Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.46Chemaxon
pKa (Strongest Basic)-4.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area141.36 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity121.2 m3·mol-1Chemaxon
Polarizability46.75 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0002-0002900000-7929388eee5e5b358923
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-5492ee9ac0bf2b955af8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004s-1348900000-357fa7877880ba0577e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01rb-1429600000-ecd8be29d0433bcf733e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zml-1950200000-e8df7dcd6882d0921d8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-3913100000-220c761684e1a4f18f3b
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]-223.5796931
predicted
DarkChem Lite v0.1.0
[M-H]-225.8878931
predicted
DarkChem Lite v0.1.0
[M-H]-198.72673
predicted
DeepCCS 1.0 (2019)
[M+H]+225.8856931
predicted
DarkChem Lite v0.1.0
[M+H]+227.8465931
predicted
DarkChem Lite v0.1.0
[M+H]+201.09334
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.7086931
predicted
DarkChem Lite v0.1.0
[M+Na]+226.1571931
predicted
DarkChem Lite v0.1.0
[M+Na]+207.51442
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:44 / Updated at February 21, 2021 18:54