NAV

Abscisic Acid

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
3D
Similar Structures
Weight
Average: 264.321
Monoisotopic: 264.136159124
Chemical Formula
C15H20O4
Synonyms
  • Abscisin II
  • Acide abscisique
External IDs
  • NSC-146877
  • NSC-148832
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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 24 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.179 mg/mLALOGPS
logP1.88ALOGPS
logP2.09Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.5Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity74.98 m3·mol-1Chemaxon
Polarizability27.94 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f92-0190000000-9d06965dd91a5929353b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0960000000-c040a1101ef1e3eedc41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-0690000000-55062ebc03bbdfead0a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0940000000-4d91c0703aa1fe0b7187
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uem-9450000000-04e0004e182dc2f869e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001u-7940000000-55f0d720ba2fe6915554
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.7449663
predicted
DarkChem Standard v0.1.0
[M-H]-173.3760035
predicted
DarkChem Lite v0.1.0
[M-H]-177.7043035
predicted
DarkChem Lite v0.1.0
[M-H]-181.59866
predicted
DeepCCS 1.0 (2019)
[M+H]+164.6172309
predicted
DarkChem Standard v0.1.0
[M+H]+172.7350035
predicted
DarkChem Lite v0.1.0
[M+H]+180.6278035
predicted
DarkChem Lite v0.1.0
[M+H]+183.99422
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.1313066
predicted
DarkChem Standard v0.1.0
[M+Na]+172.9300035
predicted
DarkChem Lite v0.1.0
[M+Na]+177.7050035
predicted
DarkChem Lite v0.1.0
[M+Na]+189.90675
predicted
DeepCCS 1.0 (2019)

Drug created at July 15, 2022 19:16 / Updated at December 01, 2022 11:31