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COCONUT Compound

blumenol B

CNP0193250.3 · C13H22O3 · View on COCONUT ↗

2D Structure

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Identifiers

Nameblumenol B
IUPAC Name(4~{S})-4-hydroxy-4-[(3~{R})-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
COCONUT IDCNP0193250.3
CAS36151-01-6
InChIKeyCWOFGGNDZOPNFG-ZWNOBZJWSA-N
InChIInChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m1/s1
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O

Properties

Molecular FormulaC13H22O3
Molecular Weight226.32
Exact Mass226.15689
Log P (ALogP)1.82
TPSA57.53
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.77
NP-likeness2.59

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids(ε-)
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Canabis Sativa as “Cannabis sativa” in COCONUT

References (10)

  1. 10.1016/0031-9422(93)85120-G
  2. 10.1016/J.PHYTOCHEM.2004.08.007
  3. 10.1016/J.PHYTOCHEM.2008.08.018
  4. 10.1016/S0031-9422(00)94468-6
  5. 10.1021/NP050001A
  6. 10.1021/NP0500272
  7. 10.1021/np0500272
  8. 10.1039/c39720000113
  9. 10.1248/CPB.57.636
  10. 10.1248/CPB.58.939

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.