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COCONUT Compound

Gibberellin A12

CNP0249830.1 · C20H28O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameGibberellin A12
IUPAC Name(1~{R},2~{S},3~{S},4~{R},8~{S},9~{S},12~{R})-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylic acid
COCONUT IDCNP0249830.1
CAS1164-45-0
InChIKeyUJFQJDAESQJXTG-UFUZVNNQSA-N
InChIInChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O

Properties

Molecular FormulaC20H28O4
Molecular Weight332.44
Exact Mass332.19876
Log P (ALogP)3.96
TPSA74.60
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness3.12

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassGibberellins
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassDiterpenoids

Reported in GR-MAPs Plants

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

References (21)

  1. 10.1007/BF00194430
  2. 10.1007/BF00194431
  3. 10.1007/BF00206297
  4. 10.1007/BF00399923
  5. 10.1007/BF02341024
  6. 10.1016/0031-9422(88)87025-0
  7. 10.1016/J.PHYTOCHEM.2007.08.026
  8. 10.1016/S0031-9422(00)80379-9
  9. 10.1016/S0031-9422(00)80382-9
  10. 10.1034/J.1399-3054.1995.950110.X
  11. 10.1080/00021369.1988.10868799
  12. 10.1104/PP.100.4.1823
  13. 10.1104/PP.113.4.1369
  14. 10.1104/PP.78.1.8
  15. 10.1104/PP.92.4.1094
  16. 10.1104/pp.80.2.396
  17. 10.1104/pp.92.4.1094
  18. 10.1111/J.1399-3054.1996.TB00542.X
  19. 10.1139/B70-121
  20. 10.1271/BBB1961.55.277
  21. 10.2503/JJSHS.68.1158

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.