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COCONUT Compound

24-Methylenelophenol

CNP0179208.1 · C29H48O · View on COCONUT ↗

2D Structure

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Identifiers

Name24-Methylenelophenol
IUPAC Name(3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0179208.1
CAS1176-52-9
InChIKeyRSMKYRDCCSNYFM-AAGDOFLISA-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/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Properties

Molecular FormulaC29H48O
Molecular Weight412.70
Exact Mass412.37052
Log P (ALogP)7.80
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.46
NP-likeness3.13

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
Azadirachta indica as “Azadirachta indica” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (28)

  1. 10.1002/JSFA.2740590309
  2. 10.1007/BF02537347
  3. 10.1007/BF02540958
  4. 10.1007/BF02541591
  5. 10.1007/BF02541638
  6. 10.1007/BF02632111
  7. 10.1007/BF02637687
  8. 10.1007/s11746-010-1662-2
  9. 10.1016/0031-9422(86)88046-3
  10. 10.1016/0031-9422(89)80067-6
  11. 10.1016/0031-9422(89)80213-4
  12. 10.1016/0031-9422(90)80137-6
  13. 10.1016/0031-9422(90)80139-8
  14. 10.1016/0031-9422(92)83142-L
  15. 10.1016/J.PHYTOCHEM.2009.05.011
  16. 10.1016/S0031-9422(00)80074-6
  17. 10.1016/S0031-9422(00)81419-3
  18. 10.1016/S0031-9422(00)82185-8
  19. 10.1016/S0031-9422(00)83899-6
  20. 10.1016/S0031-9422(01)00219-9
  21. 10.1016/S0031-9422(03)00202-4
  22. 10.1038/NPLANTS.2016.205
  23. 10.1093/JXB/ERG184
  24. 10.1248/CPB.41.624
  25. 10.1248/CPB.44.1202
  26. 10.1271/NOGEIKAGAKU1924.59.895
  27. 10.3109/10915819309140647
  28. 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.