Abscisic Acid
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Abscisic Acid
- DrugBank Accession Number
- DB16829
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 264.321
Monoisotopic: 264.136159124 - Chemical Formula
- C15H20O4
- Synonyms
- Abscisin II
- Acide abscisique
- External IDs
- NSC-146877
- NSC-148832
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 72S9A8J5GW
- CAS number
- 21293-29-8
- InChI Key
- JLIDBLDQVAYHNE-YKALOCIXSA-N
- InChI
- InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
- IUPAC Name
- (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
- SMILES
- C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C06082
- ChemSpider
- 4444418
- ChEBI
- 2365
- ChEMBL
- CHEMBL288040
- ZINC
- ZINC000004492870
- PDBe Ligand
- A8S
- Wikipedia
- Abscisic_acid
- PDB Entries
- 3jrq / 3jrs / 3k3k / 3k90 / 3kb0 / 3kb3 / 3kdi / 3kdj / 3oqu / 3qn1 … show 25 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.179 mg/mL ALOGPS logP 1.88 ALOGPS logP 2.09 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 4.5 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 74.98 m3·mol-1 Chemaxon Polarizability 27.94 Å3 Chemaxon Number of Rings 1 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f92-0190000000-9d06965dd91a5929353b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0960000000-c040a1101ef1e3eedc41 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-0690000000-55062ebc03bbdfead0a6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0940000000-4d91c0703aa1fe0b7187 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uem-9450000000-04e0004e182dc2f869e0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001u-7940000000-55f0d720ba2fe6915554 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.7449663 predictedDarkChem Standard v0.1.0 [M-H]- 173.3760035 predictedDarkChem Lite v0.1.0 [M-H]- 177.7043035 predictedDarkChem Lite v0.1.0 [M-H]- 181.59866 predictedDeepCCS 1.0 (2019) [M+H]+ 164.6172309 predictedDarkChem Standard v0.1.0 [M+H]+ 172.7350035 predictedDarkChem Lite v0.1.0 [M+H]+ 180.6278035 predictedDarkChem Lite v0.1.0 [M+H]+ 183.99422 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.1313066 predictedDarkChem Standard v0.1.0 [M+Na]+ 172.9300035 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.7050035 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.90675 predictedDeepCCS 1.0 (2019)
Drug created at July 15, 2022 19:16 / Updated at December 01, 2022 11:31