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COCONUT Compound

(+)-Buxaminol C

CNP0108796.1 · C27H46N2O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(+)-Buxaminol C
IUPAC Name(6~{S},8~{R},11~{R},12~{S},14~{R},15~{S},16~{R})-15-[(1~{S})-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-14-ol
COCONUT IDCNP0108796.1
InChIKeyUFOMWAWIEKKLJS-KBVVDYDXSA-N
InChIInChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1
SMILESCN[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C

Properties

Molecular FormulaC27H46N2O
Molecular Weight414.68
Exact Mass414.36101
Log P (ALogP)5.02
TPSA35.50
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.68
NP-likeness2.91

Classification

NP PathwayAlkaloids
NP SuperclassPseudoalkaloids
NP ClassSteroidal alkaloids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTriterpenoids

Reported in GR-MAPs Plants

Tanacetum cinerariifolium as “Tanacetum cinerariifolium” in COCONUT

References (4)

  1. 10.1016/S0031-9422(00)00036-4
  2. 10.1021/NP100494U
  3. 10.1021/NP970028X
  4. 10.1021/np100494u

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.