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COCONUT Compound

CNP0287055.12

CNP0287055.12 · C20H32 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0287055.12
InChIKeyDMHADBQKVWXPPM-GMVDCNKVSA-N
InChIInChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11-
SMILESCC1=C/C/C=C(\C)CC/C=C(/C)CCC(C(C)C)\C=C\1

Properties

Molecular FormulaC20H32
Molecular Weight272.48
Exact Mass272.25040
Log P (ALogP)6.62
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.47
NP-likeness2.77

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassCembrane diterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Commiphora wightii as “Commiphora mukul; Commiphora wightii” in COCONUT

References (11)

  1. 10.1002/HLCA.19900730206
  2. 10.1007/BF00580109
  3. 10.1007/S00107-001-0251-3
  4. 10.1016/S0031-9422(00)89650-8
  5. 10.1016/S0040-4020(01)88575-6
  6. 10.1021/JO00331A003
  7. 10.1021/NP8004453
  8. 10.1055/S-2006-962745
  9. 10.1080/10412905.1993.9698267
  10. 10.1248/CPB.38.2442
  11. 10.1351/PAC198254101995

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.