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COCONUT Compound

beta-Amyrin

CNP0362107.1 · C30H50O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebeta-Amyrin
IUPAC Name(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,11,14~{b}-octamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-ol
COCONUT IDCNP0362107.1
CAS559-70-6
InChIKeyJFSHUTJDVKUMTJ-QHPUVITPSA-N
InChIInChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Properties

Molecular FormulaC30H50O
Molecular Weight426.73
Exact Mass426.38617
Log P (ALogP)8.17
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.39
NP-likeness3.29

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassOleanane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTriterpenoids

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Boswellia serrata as “Boswellia serrata” in COCONUT
Withania somnifera as “Withania somnifera” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Ajuga chamaepitys as “Ajuga chamaepitys” in COCONUT

References (626)

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  2. 10.1002/(SICI)1099-1573(199908/09)13:5<433::AID-PTR457>3.0.CO;2-4
  3. 10.1002/1521-4184(200208)335:6<267::AID-ARDP267>3.0.CO;2-E
  4. 10.1002/ARDP.19873200503
  5. 10.1002/CBDV.201000166
  6. 10.1002/CBDV.201100006
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  10. 10.1002/CHIN.200342184
  11. 10.1002/CHIN.200342212
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  13. 10.1002/CHIN.200434196
  14. 10.1002/CHIN.200437183
  15. 10.1002/CHIN.200516156
  16. 10.1002/CHIN.200603175
  17. 10.1002/CJOC.20030210222
  18. 10.1002/HLCA.19930760712
  19. 10.1002/HLCA.200590094
  20. 10.1002/HLCA.200590178
  21. 10.1002/HLCA.200890084
  22. 10.1002/HLCA.200890088
  23. 10.1002/HLCA.200900220
  24. 10.1002/HLCA.201000207
  25. 10.1002/JCCS.199500128
  26. 10.1002/JCCS.200000048
  27. 10.1002/JCCS.200000075
  28. 10.1002/JCCS.200200019
  29. 10.1002/JCCS.200200068
  30. 10.1002/JCCS.200300178
  31. 10.1002/JCCS.200400036
  32. 10.1002/JCCS.200400099
  33. 10.1002/JCCS.200400159
  34. 10.1002/JCCS.200400211
  35. 10.1002/JHRC.1240200804
  36. 10.1002/JPS.2600551210
  37. 10.1002/JPS.2600620831
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  39. 10.1002/JPS.2600710621
  40. 10.1002/JPS.2600770620

Showing 40 of 626. 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.