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COCONUT Compound

ABA-beta-GE

CNP0231974.1 · C21H30O9 · View on COCONUT ↗

2D Structure

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Identifiers

NameABA-beta-GE
IUPAC Name[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (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-dienoate
COCONUT IDCNP0231974.1
CAS21414-42-6
InChIKeyHLVPIMVSSMJFPS-VTEUUMMASA-N
InChIInChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC21H30O9
Molecular Weight426.46
Exact Mass426.18898
Log P (ALogP)-0.49
TPSA153.75
H-Bond Donors / Acceptors5 / 9
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.22
NP-likeness2.93

Classification

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

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (5)

  1. 10.1016/J.CHROMA.2012.08.047
  2. 10.1016/b978-0-12-370866-3.x5001-2
  3. 10.1021/JF034954V
  4. 10.1073/PNAS.88.17.7496
  5. 10.1248/CPB.56.547

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.