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COCONUT Compound

AGATHADIOL

CNP0229242.1 · C20H34O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameAGATHADIOL
IUPAC Name(~{E})-5-[(1~{S},4~{a}~{R},5~{S},8~{a}~{R})-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-en-1-ol
COCONUT IDCNP0229242.1
CAS1857-24-5
InChIKeyMJHWZTRFACWHTA-AKZLODSSSA-N
InChIInChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1
SMILESC=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO

Properties

Molecular FormulaC20H34O2
Molecular Weight306.49
Exact Mass306.25588
Log P (ALogP)4.48
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.74
NP-likeness3.36

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (14)

  1. 10.1002/JCCS.200300022
  2. 10.1007/BF00580109
  3. 10.1016/0031-9422(88)80134-1
  4. 10.1016/J.CHROMA.2004.03.057
  5. 10.1016/J.PHYTOCHEM.2009.07.025
  6. 10.1016/S0031-9422(00)89538-2
  7. 10.1016/S0040-4039(00)90571-9
  8. 10.1016/j.bmcl.2020.127127
  9. 10.1016/s0031-9422(00)91235-4
  10. 10.1021/ACS.JNATPROD.9B00889
  11. 10.1021/NP50121A011
  12. 10.1021/acs.jnatprod.9b00889
  13. 10.1071/CH9732735
  14. 10.1080/14786419.2018.1508140

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.