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COCONUT Compound

Campest-7-en-3beta-ol

CNP0219072.3 · C28H48O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCampest-7-en-3beta-ol
IUPAC Name(3~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0219072.3
InChIKeyPUGBZUWUTZUUCP-VWPPATMQSA-N
InChIInChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
SMILESCC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Properties

Molecular FormulaC28H48O
Molecular Weight400.69
Exact Mass400.37052
Log P (ALogP)7.63
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.47
NP-likeness2.73

Classification

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

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (10)

  1. 10.1016/0031-9422(84)83042-3
  2. 10.1016/0031-9422(84)83081-2
  3. 10.1016/0031-9422(88)80432-1
  4. 10.1016/0031-9422(91)80027-X
  5. 10.1016/0031-9422(93)80053-U
  6. 10.1016/0039-128X(89)90036-6
  7. 10.1016/S0031-9422(00)84516-1
  8. 10.1016/S0039-128X(70)80125-8
  9. 10.1039/P19830000147
  10. 10.5650/JOS1996.49.719

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.