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COCONUT Compound

(4~{R})-4-isopropyl-6-methyl-1-methylene-tetralin

CNP0268770.2 · C15H20 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(4~{R})-4-isopropyl-6-methyl-1-methylene-tetralin
COCONUT IDCNP0268770.2
InChIKeyKFYISTOZYAKAPV-CYBMUJFWSA-N
InChIInChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3/t13-/m1/s1
SMILESC=C1CC[C@H](C(C)C)C2=CC(C)=CC=C12

Properties

Molecular FormulaC15H20
Molecular Weight200.32
Exact Mass200.15650
Log P (ALogP)4.54
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness1.34

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

References (4)

  1. 10.1007/S10086-018-1773-1
  2. 10.1016/J.PHYTOCHEM.2009.06.013
  3. 10.1080/10412905.2000.9699486
  4. 10.1080/10412905.2003.9698598

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.