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COCONUT Compound

CALAMENENE

CNP0275435.1 · C15H22 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCALAMENENE
IUPAC Name(1~{S},4~{S})-4-isopropyl-1,6-dimethyl-tetralin
COCONUT IDCNP0275435.1
CAS483-77-2, 72937-55-4
InChIKeyPGTJIOWQJWHTJJ-STQMWFEESA-N
InChIInChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
SMILESCC1=CC=C2C(=C1)[C@H](C(C)C)CC[C@@H]2C

Properties

Molecular FormulaC15H22
Molecular Weight202.34
Exact Mass202.17215
Log P (ALogP)4.63
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness1.02

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (139)

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  7. 10.1002/FFJ.2730030204
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  22. 10.1007/BF02238211
  23. 10.1007/S11418-006-0112-9
  24. 10.1007/S13765-012-1162-1
  25. 10.1016/0031-9422(73)80412-1
  26. 10.1016/0031-9422(75)85347-7
  27. 10.1016/0031-9422(83)85029-8
  28. 10.1016/0031-9422(83)85052-3
  29. 10.1016/0031-9422(90)85421-B
  30. 10.1016/0031-9422(91)83064-R
  31. 10.1016/0031-9422(91)83456-U
  32. 10.1016/0031-9422(91)85017-T
  33. 10.1016/0031-9422(92)80160-G
  34. 10.1016/0031-9422(92)90046-S
  35. 10.1016/0031-9422(95)00405-V
  36. 10.1016/0031-9422(95)00601-X
  37. 10.1016/0305-1978(85)90081-X
  38. 10.1016/0305-1978(94)90030-2
  39. 10.1016/J.CHROMA.2014.10.058
  40. 10.1016/J.FITOTE.2005.08.019

Showing 40 of 139. See all references on COCONUT.

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.