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COCONUT Compound

4alpha-Methylfecosterol

CNP0240284.1 · C29H48O · View on COCONUT ↗

2D Structure

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Identifiers

Name4alpha-Methylfecosterol
IUPAC Name(3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0240284.1
CAS17757-07-2
InChIKeyQLDNWJOJCDIMKK-XLFBYWHPSA-N
InChIInChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C

Properties

Molecular FormulaC29H48O
Molecular Weight412.70
Exact Mass412.37052
Log P (ALogP)7.94
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.45
NP-likeness3.37

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassErgostane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassErgostane steroids

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (6)

  1. 10.1016/0031-9422(75)85109-0
  2. 10.1016/0031-9422(89)80213-4
  3. 10.1016/0031-9422(96)00227-0
  4. 10.1016/0039-128X(95)00117-9
  5. 10.1016/S0031-9422(02)00505-8
  6. 10.1021/NP980199H

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.