Gibberellin A4
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Identification
- Generic Name
- Gibberellin A4
- DrugBank Accession Number
- DB07815
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 332.3909
Monoisotopic: 332.162373878 - Chemical Formula
- C19H24O5
- Synonyms
- 2β,4a-dihydroxy-1-methyl-8-methylene-4aα,4bβ-gibbane-1α,10β-dicarboxylic acid, 1,4a-lactone
- GA4
- Gibberellin 4
Pharmacology
- Indication
Not Available
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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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 / Alcohol / Aliphatic heteropolycyclic compound / Caprolactone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Dicarboxylic acid or derivatives show 12 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- lactone, C19-gibberellin, gibberellin monocarboxylic acid (CHEBI:32902) / Gibberellins (C11864) / Gibberellins (LMPR0104170021)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1360M56KLC
- CAS number
- 468-44-0
- 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[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
- SMILES
- [H][C@@]12C[C@]3(CC1=C)[C@@H](C(O)=O)[C@]1([H])[C@@]4(C)[C@@H](O)CC[C@@]1(OC4=O)[C@]3([H])CC2
References
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 1.19 mg/mL ALOGPS logP 1.38 ALOGPS logP 1.56 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 84.08 m3·mol-1 Chemaxon Polarizability 34.58 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 + 0.9233 Blood Brain Barrier + 0.7751 Caco-2 permeable + 0.5203 P-glycoprotein substrate Substrate 0.8112 P-glycoprotein inhibitor I Non-inhibitor 0.7932 P-glycoprotein inhibitor II Non-inhibitor 0.948 Renal organic cation transporter Non-inhibitor 0.7401 CYP450 2C9 substrate Non-substrate 0.789 CYP450 2D6 substrate Non-substrate 0.8941 CYP450 3A4 substrate Substrate 0.6623 CYP450 1A2 substrate Non-inhibitor 0.7942 CYP450 2C9 inhibitor Non-inhibitor 0.8987 CYP450 2D6 inhibitor Non-inhibitor 0.9492 CYP450 2C19 inhibitor Non-inhibitor 0.8833 CYP450 3A4 inhibitor Non-inhibitor 0.796 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9583 Ames test Non AMES toxic 0.8246 Carcinogenicity Non-carcinogens 0.9675 Biodegradation Not ready biodegradable 0.9812 Rat acute toxicity 2.2992 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9332 hERG inhibition (predictor II) Non-inhibitor 0.7621
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.2326899 predictedDarkChem Lite v0.1.0 [M-H]- 166.93834 predictedDeepCCS 1.0 (2019) [M+H]+ 182.1776899 predictedDarkChem Lite v0.1.0 [M+H]+ 168.83376 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.6016899 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.4883 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsArylacetamide deacetylase-like 2
- 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. [Article]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52