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COCONUT Compound

Campesteryl ferulate

CNP0268878.1 · C38H56O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCampesteryl ferulate
IUPAC Name[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
COCONUT IDCNP0268878.1
CAS20972-07-0
InChIKeySWIWTAJTJOYCTB-NMYXBGBTSA-N
InChIInChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/m1/s1
SMILESCOC1=CC(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]5(C)CC[C@@H]43)C2)=CC=C1O

Properties

Molecular FormulaC38H56O4
Molecular Weight576.86
Exact Mass576.41786
Log P (ALogP)9.61
TPSA55.76
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds9
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.18
NP-likeness2.10

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassCholestane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassSteroid esters

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (3)

  1. 10.1007/BF02537832
  2. 10.1007/BF02545312
  3. 10.1248/BPB.21.1072

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.