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Ovalicin

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Identification

Generic Name
Ovalicin
DrugBank Accession Number
DB04324
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 298.3746
Monoisotopic: 298.178023942
Chemical Formula
C16H26O5
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
TargetActionsOrganism
UMethionine aminopeptidase 1Not AvailableHumans
UMethionine aminopeptidase 2Not AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Cyclitols and derivatives
Alternative Parents
Tertiary alcohols / Cyclic ketones / 1,2-diols / Oxacyclic compounds / Epoxides / Dialkyl ethers / Organic oxides / Hydrocarbon derivatives
Substituents
1,2-diol / Aliphatic heteromonocyclic compound / Carbonyl group / Cyclic ketone / Cyclitol or derivatives / Dialkyl ether / Ether / Hydrocarbon derivative / Ketone / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UOXVFQCRPDLSFN-DGXTUMSLSA-N
InChI
InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
IUPAC Name
(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one
SMILES
[H][C@]1(CC=C(C)C)O[C@]1(C)[C@@]1(O)[C@]([H])(OC)C(=O)CC[C@@]1(C)O

References

General References
Not Available
PubChem Compound
5289086
PubChem Substance
46507847
ChemSpider
4451121
ZINC
ZINC000012504299
PDBe Ligand
OVA
PDB Entries
1b59 / 2gz5 / 5ykp / 5yr5

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.27 mg/mLALOGPS
logP0.91ALOGPS
logP1.15Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)11.59Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area79.29 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity78.67 m3·mol-1Chemaxon
Polarizability32.21 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9281
Blood Brain Barrier-0.5573
Caco-2 permeable-0.5408
P-glycoprotein substrateSubstrate0.83
P-glycoprotein inhibitor INon-inhibitor0.5757
P-glycoprotein inhibitor IIInhibitor0.7238
Renal organic cation transporterNon-inhibitor0.9166
CYP450 2C9 substrateNon-substrate0.8255
CYP450 2D6 substrateNon-substrate0.8591
CYP450 3A4 substrateSubstrate0.6783
CYP450 1A2 substrateNon-inhibitor0.8053
CYP450 2C9 inhibitorNon-inhibitor0.6623
CYP450 2D6 inhibitorNon-inhibitor0.9092
CYP450 2C19 inhibitorNon-inhibitor0.6205
CYP450 3A4 inhibitorNon-inhibitor0.7209
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8627
Ames testAMES toxic0.7096
CarcinogenicityNon-carcinogens0.9295
BiodegradationNot ready biodegradable0.8771
Rat acute toxicity2.6717 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9898
hERG inhibition (predictor II)Non-inhibitor0.8517
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ac0-9210000000-cc3f95d6203ca863b951
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-7e21c4276cf39b162518
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0290000000-5950fd15804f99251d74
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adl-1950000000-eafa08d7d94df27a4215
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kbb-2960000000-f8284a24e7d2110631d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9710000000-427b739e2f006da622dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-7900000000-d5a338819ef16dcb5d56
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]-171.32394
predicted
DeepCCS 1.0 (2019)
[M+H]+173.71951
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.63203
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). Required for normal progression through the cell cycle
Specific Function
aminopeptidase activity
Gene Name
METAP1
Uniprot ID
P53582
Uniprot Name
Methionine aminopeptidase 1
Molecular Weight
43214.885 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Methionine aminopeptidase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, Ser, Thr, or Val). The catalytic activity of human METAP2 toward Met-Val peptides is consistently two orders of magnitude higher than that of METAP1, suggesting that it is responsible for processing proteins containing N-terminal Met-Val and Met-Thr sequences in vivo
Specific Function
aminopeptidase activity
Gene Name
METAP2
Uniprot ID
P50579
Uniprot Name
Methionine aminopeptidase 2
Molecular Weight
52891.145 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52