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COCONUT Compound

Squamulosone

CNP0220902.2 · C15H22O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSquamulosone
IUPAC Name(1~{a}~{R},7~{R},7~{a}~{S},7~{b}~{R})-1,1,4,7-tetramethyl-2,5,6,7,7~{a},7~{b}-hexahydro-1~{a}~{H}-cyclopropa[e]azulen-3-one
COCONUT IDCNP0220902.2
CAS34413-94-0
InChIKeyFUIPJCVSKAWFTI-KLPZLMTLSA-N
InChIInChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1
SMILESCC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)C2(C)C

Properties

Molecular FormulaC15H22O
Molecular Weight218.34
Exact Mass218.16707
Log P (ALogP)3.59
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness2.92

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassAromadendrane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus” in COCONUT

References (4)

  1. 10.1016/J.PHYTOCHEM.2005.01.007
  2. 10.1016/S0031-9422(01)00060-7
  3. 10.1071/CH9712173
  4. 10.1071/ch9712173

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.