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COCONUT Compound

(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene

CNP0162829.4 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
IUPAC Name(1~{a}~{R},7~{R},7~{a}~{R},7~{b}~{S})-1,1,7,7~{a}-tetramethyl-2,3,5,6,7,7~{b}-hexahydro-1~{a}~{H}-cyclopropa[a]naphthalene
COCONUT IDCNP0162829.4
InChIKeyMBIPADCEHSKJDQ-PBOSXPJTSA-N
InChIInChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15+/m1/s1
SMILESC[C@@H]1CCC=C2CC[C@@H]3[C@@H](C3(C)C)[C@]21C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.42
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness3.16

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (37)

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  26. 10.1055/S-0028-1099983
  27. 10.1055/S-2006-960032
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  29. 10.1055/S-2007-969591
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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.