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COCONUT Compound

Widdrol

CNP0211495.1 · C15H26O · View on COCONUT ↗

This compound is also curated in GR-MAPs, with spectra, bioactivity and 3D structure: view GR-MAPs record MOL24

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameWiddrol
IUPAC Name(7~{S},9~{a}~{S})-4,4,7,9~{a}-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
COCONUT IDCNP0211495.1
CAS6892-80-4
InChIKeyBXGVVQADPFXGHD-LSDHHAIUSA-N
InChIInChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1
SMILESCC1(C)CCC[C@@]2(C)CC[C@](C)(O)CC=C12

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)4.06
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness2.52

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassCuparane sesquiterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (22)

  1. 10.1002/FFJ.2730030303
  2. 10.1002/JCCS.198000003
  3. 10.1007/S12272-011-1218-5
  4. 10.1016/0305-1978(85)90081-X
  5. 10.1016/J.CHROMA.2004.03.057
  6. 10.1016/J.PHYMED.2009.03.014
  7. 10.1016/J.PHYTOCHEM.2007.05.030
  8. 10.1016/S0031-9422(00)84893-1
  9. 10.1021/JO01339A502
  10. 10.1055/S-2005-837753
  11. 10.1139/V61-339
  12. 10.1248/CPB.44.1758
  13. 10.1365/S10337-008-0921-Y
  14. 10.1515/ZNC-2002-11-1208
  15. 10.3109/13880209109082876
  16. 10.3891/ACTA.CHEM.SCAND.12-0267
  17. 10.3891/ACTA.CHEM.SCAND.14-0081
  18. 10.3891/ACTA.CHEM.SCAND.14-0797
  19. 10.3891/ACTA.CHEM.SCAND.14-1991
  20. 10.3891/ACTA.CHEM.SCAND.14-1995
  21. 10.3891/ACTA.CHEM.SCAND.15-0721
  22. 10.3891/ACTA.CHEM.SCAND.15-0961

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.