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COCONUT Compound

(-)-alpha-Himachalene

CNP0159730.2 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(-)-alpha-Himachalene
IUPAC Name(4~{a}~{S},9~{a}~{R})-3,5,5-trimethyl-9-methylene-2,4~{a},6,7,8,9~{a}-hexahydro-1~{H}-benzo[7]annulene
COCONUT IDCNP0159730.2
CAS3853-83-6
InChIKeyZJSIKVDEOWWVEH-KBPBESRZSA-N
InChIInChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1
SMILESC=C1CCCC(C)(C)[C@H]2C=C(C)CC[C@@H]12

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.73
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness3.16

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassHimachalane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Origanum vulgare as “Origanum vulgare” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT

References (25)

  1. 10.1002/CBDV.200900091
  2. 10.1002/FFJ.1305
  3. 10.1007/BF00568367
  4. 10.1007/BF02029550
  5. 10.1016/0031-9422(82)80055-1
  6. 10.1016/0031-9422(95)00183-8
  7. 10.1016/0378-8741(91)90062-I
  8. 10.1016/J.PHYMED.2007.03.013
  9. 10.1016/J.PHYTOCHEM.2003.10.018
  10. 10.1016/S0031-9422(00)80411-2
  11. 10.1016/S0031-9422(97)00400-7
  12. 10.1016/S0031-9422(99)00123-5
  13. 10.1021/NP400872M
  14. 10.1021/NP50121A011
  15. 10.1021/np400872m
  16. 10.1055/S-2006-957420
  17. 10.1080/10412905.1993.9698253
  18. 10.1080/10412905.1994.9698334
  19. 10.1080/10412905.2000.9712210
  20. 10.1080/10412905.2003.9698597
  21. 10.1248/YAKUSHI1947.106.1_17
  22. 10.1248/YAKUSHI1947.107.3_209
  23. 10.1271/BBB1961.45.507
  24. 10.1590/S0103-50532000000600012
  25. 10.3109/13880209109082877

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.