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COCONUT Compound

ABSCISIC ACID

CNP0348313.2 · C15H20O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameABSCISIC ACID
IUPAC Name(2~{Z},4~{E})-5-[(1~{S})-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid
COCONUT IDCNP0348313.2
CAS21293-29-8
InChIKeyJLIDBLDQVAYHNE-YKALOCIXSA-N
InChIInChI=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
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O

Properties

Molecular FormulaC15H20O4
Molecular Weight264.32
Exact Mass264.13616
Log P (ALogP)2.25
TPSA74.60
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness2.72

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids(ε-)
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (96)

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Showing 40 of 96. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.