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COCONUT Compound

Coronarin E

CNP0189609.1 · C20H28O · View on COCONUT ↗

2D Structure

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Identifiers

NameCoronarin E
IUPAC Name3-[(~{E})-2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]vinyl]furan
COCONUT IDCNP0189609.1
CAS117591-81-8
InChIKeyQXVXYNOIXUIXBI-NDLVVHCESA-N
InChIInChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=COC=C1

Properties

Molecular FormulaC20H28O
Molecular Weight284.44
Exact Mass284.21402
Log P (ALogP)6.09
TPSA13.14
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.60
NP-likeness2.92

Classification

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

Reported in GR-MAPs Plants

Zingiber zerumbet as “Zingiber zerumbet” in COCONUT

References (15)

  1. 10.1002/CHIN.200302149
  2. 10.1002/FFJ.2730100310
  3. 10.1002/PTR.3057
  4. 10.1016/0031-9422(96)00887-4
  5. 10.1016/J.BMCL.2009.09.032
  6. 10.1016/J.TET.2007.05.120
  7. 10.1016/S0031-9422(00)89800-3
  8. 10.1016/S0367-326X(01)00307-0
  9. 10.1016/S0968-0896(02)00121-9
  10. 10.1021/NP900568K
  11. 10.1021/NP970243D
  12. 10.1071/CH9911789
  13. 10.1248/CPB.36.2682
  14. 10.1248/CPB.60.246
  15. 10.3987/COM-01-S(K)10

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.