Isosteviol

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

Identification

Generic Name
Isosteviol
DrugBank Accession Number
DB16870
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 318.457
Monoisotopic: 318.219494826
Chemical Formula
C20H30O3
Synonyms
  • Iso-steviol
  • Ketoisostevic acid
External IDs
  • NSC-231875

Pharmacology

Indication

Not Available

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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
091QB7QO95
CAS number
27975-19-5
InChI Key
KFVUFODCZDRVSS-XGBBNYNSSA-N
InChI
InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1
IUPAC Name
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES
[H][C@@]12CC[C@@]3(C)C[C@@]1(CC3=O)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O

References

General References
Not Available
ChemSpider
89905
BindingDB
50504374
ChEBI
189936
ChEMBL
CHEMBL462653
ZINC
ZINC000004044743

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 Solubility0.00765 mg/mLALOGPS
logP3.72ALOGPS
logP4.5Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.65Chemaxon
pKa (Strongest Basic)-7.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity88.21 m3·mol-1Chemaxon
Polarizability36.22 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/MSsplash10-0zfr-0089000000-0c7df8919cdfea7c43fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-699977c9fa76816972aa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019000000-1b4026f2f12819e0db3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0391000000-954f3cb3ea22728e9f01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-6009000000-17e5e5a2e610afa9a226
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-2932000000-7ce1bc4d7b35c586c569
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]-181.0102472
predicted
DarkChem Lite v0.1.0
[M+H]+181.0212472
predicted
DarkChem Lite v0.1.0
[M+Na]+181.2672472
predicted
DarkChem Lite v0.1.0

Drug created at July 26, 2022 22:16 / Updated at December 01, 2022 11:31