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COCONUT Compound

(-)-Chrysanthenone

CNP0283973.2 · C10H14O · View on COCONUT ↗

2D Structure

Identifiers

Name(-)-Chrysanthenone
IUPAC Name(1~{R},5~{S})-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one
COCONUT IDCNP0283973.2
CAS58437-73-3
InChIKeyIECBDTGWSQNQID-SFYZADRCSA-N
InChIInChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
SMILESCC1=CC[C@@H]2C(=O)[C@H]1C2(C)C

Properties

Molecular FormulaC10H14O
Molecular Weight150.22
Exact Mass150.10447
Log P (ALogP)2.18
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness2.94

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassPinane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT

References (6)

  1. 10.1007/S11418-007-0175-2
  2. 10.1016/0040-4020(78)88009-0
  3. 10.1016/S0031-9422(99)00373-8
  4. 10.1016/s0031-9422(00)82268-2
  5. 10.1134/S1061934810090030
  6. 10.1248/CPB.54.222

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.