(3S,5R,8R,3'R)-mutatoxanthin

CNP0241565.2 · C40H56O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name	(3S,5R,8R,3'R)-mutatoxanthin
IUPAC Name	(2~{R},6~{S},7~{a}~{R})-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-16-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7~{a}-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol
COCONUT ID	CNP0241565.2
InChIKey	IFYMEZNJCAQUME-VBOJNSPJSA-N
InChI	InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36-,40-/m1/s1
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@H](O)C1

Properties

Molecular Formula	C40H56O3
Molecular Weight	584.89
Exact Mass	584.42295
Log P (ALogP)	9.76
TPSA	49.69
H-Bond Donors / Acceptors	2 / 3
Rotatable Bonds	9
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.21
NP-likeness	2.19

Classification

NP Pathway	Terpenoids
NP Superclass	Carotenoids (C40)
NP Class	Carotenoids (C40, β-β)
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Prenol lipids
Chemical Subclass	Tetraterpenoids

Reported in GR-MAPs Plants

Salvia officinalis	as “Salvia officinalis” in COCONUT

References (7)

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.

COCONUT Compound