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COCONUT Compound

CNP0315621.1

CNP0315621.1 · C10H12O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0315621.1
CAS5932-68-3
InChIKeyBJIOGJUNALELMI-ONEGZZNKSA-N
InChIInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
SMILESC/C=C/C1=CC=C(O)C(OC)=C1

Properties

Molecular FormulaC10H12O2
Molecular Weight164.20
Exact Mass164.08373
Log P (ALogP)2.43
TPSA29.46
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness1.11

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (41)

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  2. 10.1002/HLCA.19760590304
  3. 10.1007/BF00629779
  4. 10.1007/BF00630022
  5. 10.1007/BF01961467
  6. 10.1007/S00226-009-0282-1
  7. 10.1007/S00580-015-2192-Y
  8. 10.1007/S10600-019-02670-2
  9. 10.1016/0031-9422(89)80149-9
  10. 10.1016/0031-9422(95)00492-P
  11. 10.1016/0305-1978(87)90058-5
  12. 10.1016/0378-8741(90)90054-W
  13. 10.1016/J.CHROMA.2004.03.057
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  16. 10.1016/J.PHYTOCHEM.2005.07.016
  17. 10.1016/J.PHYTOCHEM.2006.05.038
  18. 10.1016/J.PHYTOCHEM.2018.12.020
  19. 10.1016/S0031-9422(00)97906-8
  20. 10.1016/S0031-9422(01)00067-X
  21. 10.1016/S0031-9422(96)00559-6
  22. 10.1021/JF00023A054
  23. 10.1021/JF00059A031
  24. 10.1021/JF0103469
  25. 10.1021/JF0208278
  26. 10.1021/JF040102Z
  27. 10.1021/JF60218A031
  28. 10.1021/NP060107L
  29. 10.1021/NP50008A001
  30. 10.1055/S-2007-969683
  31. 10.1080/10412905.1991.9697982
  32. 10.1080/10412905.1992.9698035
  33. 10.1080/10412905.1992.9698081
  34. 10.1080/10412905.2000.9712158
  35. 10.1088/1752-7155/8/1/014001
  36. 10.1093/CHROMSCI/32.7.253
  37. 10.1248/CPB1953.4.223
  38. 10.1271/BBB.60507
  39. 10.1271/BBB1961.51.1449
  40. 10.1673/031.011.15201

Showing 40 of 41. See all references on COCONUT.

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.