Crocin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Crocin
Accession Number
DB11874
Type
Small Molecule
Groups
Investigational
Description

Crocin has been investigated for the treatment of Hyperglycemia, Metabolic Syndrome, Hypertriglyceridemia, and Hypercholesterolemia.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
877GWI46C2
CAS number
42553-65-1
Weight
Average: 976.972
Monoisotopic: 976.378752941
Chemical Formula
C44H64O24
InChI Key
SEBIKDIMAPSUBY-RTJKDTQDSA-N
InChI
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
IUPAC Name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
SMILES
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)=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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0002398
KEGG Compound
C08589
PubChem Compound
5281233
PubChem Substance
347828211
ChemSpider
4444645
BindingDB
50260195
ChEBI
79068
ChEMBL
CHEMBL446785
Wikipedia
Crocin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentKnee Osteoarthritis (Knee OA)1
3CompletedTreatmentPatent Ductus Arteriosus (PDA)1
4CompletedTreatmentHigh Cholesterol / Hyperglycemias / Hypertriglyceridemias / Metabolic Syndromes1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.567 mg/mLALOGPS
logP-0.02ALOGPS
logP-3.2ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.67ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area391.2 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity233.49 m3·mol-1ChemAxon
Polarizability99.47 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Diterpenoids
Direct Parent
Diterpenoids
Alternative Parents
O-glycosyl compounds / Disaccharides / Fatty acid esters / Oxanes / Dicarboxylic acids and derivatives / Enoate esters / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals
show 4 more
Substituents
Diterpenoid / Disaccharide / Glycosyl compound / O-glycosyl compound / Fatty acid ester / Dicarboxylic acid or derivatives / Fatty acyl / Oxane / Alpha,beta-unsaturated carboxylic ester / Enoate ester
show 15 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
diester, disaccharide derivative, diterpenoid (CHEBI:79068)

Drug created on October 20, 2016 14:56 / Updated on November 02, 2018 07:16