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COCONUT Compound

(3S)-beta-Cryptoxanthin

CNP0281618.2 · C40H56O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(3S)-beta-Cryptoxanthin
IUPAC Name(1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
COCONUT IDCNP0281618.2
InChIKeyDMASLKHVQRHNES-GMKWGACXSA-N
InChIInChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)CCC1

Properties

Molecular FormulaC40H56O
Molecular Weight552.89
Exact Mass552.43312
Log P (ALogP)11.58
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds10
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.27
NP-likeness1.59

Classification

NP PathwayTerpenoids
NP SuperclassCarotenoids (C40)
NP ClassCarotenoids (C40, β-β)
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTetraterpenoids

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (10)

  1. 10.1002/JLAC.19606350116
  2. 10.1002/MNFR.200800053
  3. 10.1016/0031-9422(75)80358-X
  4. 10.1016/J.PHYTOCHEM.2009.04.018
  5. 10.1021/JA01248A027
  6. 10.1021/JF0480703
  7. 10.1021/JF403644R
  8. 10.1042/BJ0440401
  9. 10.1093/OXFORDJOURNALS.JBCHEM.A126089
  10. 10.1111/J.1748-1716.1936.TB01563.X

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.