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Gibberellic acid
Identification
- Name
- Gibberellic acid
- Accession Number
- DB07814
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Gibberellic acid (DB07814)
- Weight
- Average: 346.3744
Monoisotopic: 346.141638436 - Chemical Formula
- C19H22O6
- Synonyms
- (+)-gibberellic acid
- GA3
- Gibberellic acid GA3
- Gibberellin
- Gibberellin 3
- Gibberellin A3
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UArylacetamide deacetylase-like 2 Not Available Humans - 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
Learn about our commercial Adverse Effects data.
Learn More- 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
Products
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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 / Gamma butyrolactones / Dicarboxylic acids and derivatives / Tetrahydrofurans / Tertiary alcohols / Secondary alcohols / Cyclic alcohols and derivatives / Carboxylic acid esters / Oxacyclic compounds / Carboxylic acids show 3 more
- Substituents
- 20-norgibberellane-6-carboxylic acid / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Dicarboxylic acid or derivatives / Diterpene lactone show 11 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- organic heteropentacyclic compound, lactone, C19-gibberellin, gibberellin monocarboxylic acid (CHEBI:28833) / Gibberellins, Pesticides (C01699) / Gibberellins (LMPR0104170002)
Chemical Identifiers
- UNII
- BU0A7MWB6L
- CAS number
- 77-06-5
- InChI Key
- IXORZMNAPKEEDV-OBDJNFEBSA-N
- InChI
- InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
- IUPAC Name
- (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
- SMILES
- [H][[email protected]@]12CC[[email protected]]3(O)C[[email protected]]1(CC3=C)[[email protected]@H](C(O)=O)[[email protected]]1([H])[[email protected]@]3(C)[[email protected]@H](O)C=C[[email protected]@]21OC3=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003559
- KEGG Compound
- C01699
- PubChem Compound
- 439551
- PubChem Substance
- 99444285
- ChemSpider
- 6223
- ChEBI
- 28833
- ChEMBL
- CHEMBL1232952
- ZINC
- ZINC000003860467
- PDBe Ligand
- GA3
- Wikipedia
- Gibberellic_acid
- PDB Entries
- 2zsh / 3ed1 / 4psb / 4q0k
Clinical Trials
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
Property Value Source Water Solubility 1.95 mg/mL ALOGPS logP 0.66 ALOGPS logP 0.35 ChemAxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.16 ChemAxon pKa (Strongest Basic) -0.9 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 104.06 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 86.42 m3·mol-1 ChemAxon Polarizability 23.92 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9356 Blood Brain Barrier + 0.7665 Caco-2 permeable + 0.5079 P-glycoprotein substrate Substrate 0.7635 P-glycoprotein inhibitor I Non-inhibitor 0.7954 P-glycoprotein inhibitor II Non-inhibitor 0.9753 Renal organic cation transporter Non-inhibitor 0.7797 CYP450 2C9 substrate Non-substrate 0.7925 CYP450 2D6 substrate Non-substrate 0.8824 CYP450 3A4 substrate Substrate 0.6167 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9417 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.8404 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9518 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.965 Biodegradation Not ready biodegradable 0.9822 Rat acute toxicity 1.7712 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9133 hERG inhibition (predictor II) Non-inhibitor 0.8341
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
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
- 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 12, 2020 10:52
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