Crocin III

CNP0141748.1 · C32H44O14 · View on COCONUT ↗

2D Structure

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Identifiers

Name	Crocin III
IUPAC Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2,6,11,15-tetramethyl-16-oxo-16-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hexadeca-2,4,6,8,10,12,14-heptaenoic acid
COCONUT ID	CNP0141748.1
CAS	55750-85-1
InChIKey	VULLCGFNYWDRHL-YJOFKXFJSA-N
InChI	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1
SMILES	CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[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

Properties

Molecular Formula	C32H44O14
Molecular Weight	652.69
Exact Mass	652.27311
Log P (ALogP)	-0.31
TPSA	232.90
H-Bond Donors / Acceptors	8 / 13
Rotatable Bonds	13
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.07
NP-likeness	1.80

Classification

NP Pathway	Terpenoids
NP Superclass	Apocarotenoids
NP Class	Miscellaneous apocarotenoids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Saccharolipids
Chemical Subclass	Saccharolipids

Reported in GR-MAPs Plants

Crocus sativus	as “Crocus sativus” in COCONUT

References (11)

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