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COCONUT Compound

Methyl Carnosate

CNP0270233.2 · C21H30O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethyl Carnosate
IUPAC Namemethyl (4~{a}~{R},10~{a}~{S})-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-4~{a}-carboxylate
COCONUT IDCNP0270233.2
CAS82684-06-8
InChIKeyIIJLVJMZYPZQLW-YCRPNKLZSA-N
InChIInChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15-,21+/m0/s1
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CCC1=CC(C(C)C)=C(O)C(O)=C12

Properties

Molecular FormulaC21H30O4
Molecular Weight346.47
Exact Mass346.21441
Log P (ALogP)4.40
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness2.13

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassAbietane diterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassDiterpenoids

Reported in GR-MAPs Plants

Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (7)

  1. 10.1007/BF02518121
  2. 10.1016/S0031-9422(00)81592-7
  3. 10.1016/S0031-9422(97)00151-9
  4. 10.1016/S0305-1978(02)00165-5
  5. 10.1021/JF0002692
  6. 10.1021/JF00039A012
  7. 10.1021/NP040154I

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.