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COCONUT Compound

Salviol

CNP0205333.3 · C20H30O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSalviol
IUPAC Name(3~{S},4~{a}~{S},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-3,6-diol
COCONUT IDCNP0205333.3
InChIKeyPRYXPGFZVGZNBL-ADLFWFRXSA-N
InChIInChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1
SMILESCC(C)C1=CC2=C(C=C1O)[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1CC2

Properties

Molecular FormulaC20H30O2
Molecular Weight302.46
Exact Mass302.22458
Log P (ALogP)4.52
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.80
NP-likeness2.44

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (4)

  1. 10.1016/0031-9422(88)80236-X
  2. 10.1016/0031-9422(88)80442-4
  3. 10.1016/S0031-9422(98)00471-3
  4. 10.1016/j.bse.2006.09.013

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.