dicrocin

CNP0302022.1 · C32H44O14 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name	dicrocin
IUPAC Name	bis[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
COCONUT ID	CNP0302022.1
CAS	57710-64-2
InChIKey	QBZWPZHDUZGTLS-IIDMIUPYSA-N
InChI	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Properties

Molecular Formula	C32H44O14
Molecular Weight	652.69
Exact Mass	652.27311
Log P (ALogP)	-0.87
TPSA	232.90
H-Bond Donors / Acceptors	8 / 14
Rotatable Bonds	12
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.07
NP-likeness	1.41

Classification

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

Reported in GR-MAPs Plants

Crocus sativus	as “Crocus sativus” in COCONUT

References (3)

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