GIBBERELLIN A4

Identification

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Name
GIBBERELLIN A4
Accession Number
DB07815
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
1360M56KLC
CAS number
Not Available
Weight
Average: 332.3909
Monoisotopic: 332.162373878
Chemical Formula
C19H24O5
InChI Key
RSQSQJNRHICNNH-NFMPGMCNSA-N
InChI
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
IUPAC Name
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
SMILES
[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@@]12CC[C@]([H])(O)[C@@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UArylacetamide deacetylase-like 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11864
PubChem Compound
92109
PubChem Substance
99444286
ChemSpider
10222155
ChEBI
32902
HET
GA4
PDB Entries
1kfa / 2zsi / 3ebl

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 Solubility1.19 mg/mLALOGPS
logP1.38ALOGPS
logP1.56ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.08 m3·mol-1ChemAxon
Polarizability34.67 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9233
Blood Brain Barrier+0.7751
Caco-2 permeable+0.5203
P-glycoprotein substrateSubstrate0.8112
P-glycoprotein inhibitor INon-inhibitor0.7932
P-glycoprotein inhibitor IINon-inhibitor0.948
Renal organic cation transporterNon-inhibitor0.7401
CYP450 2C9 substrateNon-substrate0.789
CYP450 2D6 substrateNon-substrate0.8941
CYP450 3A4 substrateSubstrate0.6623
CYP450 1A2 substrateNon-inhibitor0.7942
CYP450 2C9 inhibitorNon-inhibitor0.8987
CYP450 2D6 inhibitorNon-inhibitor0.9492
CYP450 2C19 inhibitorNon-inhibitor0.8833
CYP450 3A4 inhibitorNon-inhibitor0.796
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9583
Ames testNon AMES toxic0.8246
CarcinogenicityNon-carcinogens0.9675
BiodegradationNot ready biodegradable0.9812
Rat acute toxicity2.2992 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9332
hERG inhibition (predictor II)Non-inhibitor0.7621
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
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-0009000000-c616a14a6ded5f8b4fab
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-0096000000-b6710179e9a52a24a5ec
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-2494000000-5974c24be87f3dc90d56
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-001i-0079000000-545f17ce1351b93e3efe

Taxonomy

Description
This compound belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Diterpenoids
Direct Parent
C19-gibberellin 6-carboxylic acids
Alternative Parents
Diterpene lactones / Oxepanes / Gamma butyrolactones / Dicarboxylic acids and derivatives / Tetrahydrofurans / Secondary alcohols / Cyclic alcohols and derivatives / Carboxylic acid esters / Oxacyclic compounds / Carboxylic acids
show 3 more
Substituents
20-norgibberellane-6-carboxylic acid / Diterpene lactone / Caprolactone / Oxepane / Dicarboxylic acid or derivatives / Gamma butyrolactone / Cyclic alcohol / Tetrahydrofuran / Carboxylic acid ester / Lactone
show 12 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
lactone, C19-gibberellin, gibberellin monocarboxylic acid (CHEBI:32902) / Gibberellins (C11864) / Gibberellins (LMPR0104170021)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Carboxylic ester hydrolase activity
Specific Function
Not Available
Gene Name
AADACL2
Uniprot ID
Q6P093
Uniprot Name
Arylacetamide deacetylase-like 2
Molecular Weight
46099.02 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. [PubMed:10592235]

Drug created on September 15, 2010 15:26 / Updated on June 04, 2019 06:47