Ghavamiol

Identification

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Name
Ghavamiol
Accession Number
DB02492  (EXPT01590)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 316.306
Monoisotopic: 316.070226869
Chemical Formula
C9H18NO9S
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-]

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
131704205
PubChem Substance
46507384
HET
GHA
PDB Entries
1tqu

Clinical Trials

Clinical Trials
Not Available

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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:22