NAV

Ghavamiol

Identification

Generic Name
Ghavamiol
DrugBank Accession Number
DB02492
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 316.306
Monoisotopic: 316.070226869
Chemical Formula
C9H18NO9S
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
UAlpha-mannosidase 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
N-alkylpyrrolidines
Direct Parent
N-alkylpyrrolidines
Alternative Parents
Trialkylamines / Secondary alcohols / 1,2-aminoalcohols / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic heteromonocyclic compound / Amine / Azacycle / Hydrocarbon derivative / N-alkylpyrrolidine / Organic anion / Organic nitrogen compound / 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
YWOSRVQDYDWMAB-JBXPSPKUSA-K
InChI
InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6-,7-,8?,9-/m1/s1
IUPAC Name
{[(3R)-4-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroxybutan-2-yl]oxy}-lambda4-sulfanetris(olate)
SMILES
[H][C@@](O)(CN1C[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])CO)C([H])(CO)OS([O-])([O-])[O-]

References

General References
Not Available
PubChem Compound
131704205
PubChem Substance
46507384
PDBe Ligand
GHA
PDB Entries
1tqu

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility89.4 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.9Chemaxon
logS-0.61ALOGPS
pKa (Strongest Acidic)13.14Chemaxon
pKa (Strongest Basic)6.98Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area182.8 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity62.99 m3·mol-1Chemaxon
Polarizability28.42 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6377
Blood Brain Barrier+0.6835
Caco-2 permeable-0.6169
P-glycoprotein substrateSubstrate0.5079
P-glycoprotein inhibitor INon-inhibitor0.6348
P-glycoprotein inhibitor IINon-inhibitor0.941
Renal organic cation transporterNon-inhibitor0.8257
CYP450 2C9 substrateNon-substrate0.8752
CYP450 2D6 substrateNon-substrate0.7939
CYP450 3A4 substrateNon-substrate0.5556
CYP450 1A2 substrateNon-inhibitor0.7705
CYP450 2C9 inhibitorNon-inhibitor0.7966
CYP450 2D6 inhibitorNon-inhibitor0.8763
CYP450 2C19 inhibitorNon-inhibitor0.7697
CYP450 3A4 inhibitorNon-inhibitor0.9844
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9863
Ames testNon AMES toxic0.6076
CarcinogenicityNon-carcinogens0.7381
BiodegradationReady biodegradable0.9785
Rat acute toxicity2.4905 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5257
hERG inhibition (predictor II)Non-inhibitor0.708
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-154.36261
predicted
DeepCCS 1.0 (2019)
[M+H]+156.68788
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.4283
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alpha-mannosidase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway.
Gene Name
MAN2A1
Uniprot ID
Q16706
Uniprot Name
Alpha-mannosidase 2
Molecular Weight
131139.485 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 July 02, 2020 13:17