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COCONUT Compound

Daturabietatriene

CNP0355294.1 · C20H30O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameDaturabietatriene
IUPAC Name2-[(4~{b}~{S},8~{R},8~{a}~{R})-8-(hydroxymethyl)-4~{b},8-dimethyl-5,6,7,8~{a},9,10-hexahydrophenanthren-2-yl]propan-2-ol
COCONUT IDCNP0355294.1
CAS65894-41-9
InChIKeyFKCPLBHSZGVMNG-YSIASYRMSA-N
InChIInChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1
SMILESCC(C)(O)C1=CC=C2C(=C1)CC[C@H]1[C@](C)(CO)CCC[C@]21C

Properties

Molecular FormulaC20H30O2
Molecular Weight302.46
Exact Mass302.22458
Log P (ALogP)3.92
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.87
NP-likeness2.22

Classification

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

Reported in GR-MAPs Plants

Asparagus racemosus as “Asparagus racemosus” in COCONUT

References (5)

  1. 10.1016/S0031-9422(00)94835-0
  2. 10.1016/j.bmc.2009.11.055
  3. 10.1021/NP020258Y
  4. 10.1021/NP9704720
  5. 10.1080/10286020.2011.565747

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.