[(2~{S})-2-tetradecanoyloxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] octadecanoate

CNP0081372.1 · C47H88O15 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	[(2~{S})-2-tetradecanoyloxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-propyl] octadecanoate
COCONUT ID	CNP0081372.1
InChIKey	LGYCXVJXWRPVSQ-GSYQMMAASA-N
InChI	InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46+,47+/m1/s1
SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC

Properties

Molecular Formula	C47H88O15
Molecular Weight	893.21
Exact Mass	892.61232
Log P (ALogP)	6.04
TPSA	231.13
H-Bond Donors / Acceptors	7 / 15
Rotatable Bonds	38
Lipinski's Rule of 5 Violations	4
QED Drug-likeness	0.03
NP-likeness	0.85

Classification

NP Pathway	Fatty acids
NP Superclass	Glycerolipids
NP Class	Glycosyldiacylglycerols
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Glycerolipids
Chemical Subclass	Glycosylglycerols

Reported in GR-MAPs Plants

Ocimum sanctum	as “Ocimum sanctum; Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum	as “Ocimum sanctum; Ocimum tenuiflorum” in COCONUT

References (1)

10.1021/NP0700164

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