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COCONUT Compound

beta-Amyrone

CNP0237611.1 · C30H48O · View on COCONUT ↗

2D Structure

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Identifiers

Namebeta-Amyrone
IUPAC Name(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-2,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-dodecahydro-1~{H}-picen-3-one
COCONUT IDCNP0237611.1
CAS638-97-1
InChIKeyLIIFBMGUDSHTOU-CFYIDONUSA-N
InChIInChI=1S/C30H48O/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/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Properties

Molecular FormulaC30H48O
Molecular Weight424.71
Exact Mass424.37052
Log P (ALogP)8.38
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.36
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

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT

References (57)

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  30. 10.1016/S0305-1978(02)00079-0
  31. 10.1016/S0367-326X(02)00013-8
  32. 10.1021/JF00039A021
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  37. 10.1021/np0301543
  38. 10.1039/P19810002724
  39. 10.1055/S-2003-38488
  40. 10.1055/S-2006-959670

Showing 40 of 57. 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.