NAV

Crocin

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

Identification

Generic Name
Crocin
DrugBank Accession Number
DB11874
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 976.972
Monoisotopic: 976.378752941
Chemical Formula
C44H64O24
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Disaccharide / Diterpenoid
show 15 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
diester, disaccharide derivative, diterpenoid (CHEBI:79068)
Affected organisms
Not Available

Chemical Identifiers

UNII
877GWI46C2
CAS number
42553-65-1
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

References

General References
Not Available
Human Metabolome Database
HMDB0002398
KEGG Compound
C08589
PubChem Compound
5281233
PubChem Substance
347828211
ChemSpider
4444645
BindingDB
50260195
RxNav
2262278
ChEBI
79068
ChEMBL
CHEMBL446785
ZINC
ZINC000245224178
Wikipedia
Crocin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4CompletedTreatmentHigh Cholesterol / Hyperglycemia / Hypertriglyceridemias / Syndrome, Metabolic1
3CompletedTreatmentPatent Ductus Arteriosus (PDA)1
3Unknown StatusTreatmentOsteoarthritis of the Knee1
1RecruitingTreatmentCentral Serous Chorioretinopathy (CSC)1
Not AvailableActive Not RecruitingNot AvailableBreast Cancer1

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/MSsplash10-000i-0104309002-2aa58a9fd39594ad9e62
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05di-0028009015-4aaa2db97064e01a2a42
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-0103068249-169a54f82908aa480688
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0029001000-afba80430628d32f40b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-0003009120-d3217066f688f44d49d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003r-1191162154-b452437e7faa9d47f12a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-380.8649947
predicted
DarkChem Lite v0.1.0
[M-H]-376.6792947
predicted
DarkChem Lite v0.1.0
[M-H]-373.4338947
predicted
DarkChem Lite v0.1.0
[M-H]-289.80618
predicted
DeepCCS 1.0 (2019)
[M+H]+380.7087947
predicted
DarkChem Lite v0.1.0
[M+H]+373.0289947
predicted
DarkChem Lite v0.1.0
[M+H]+291.52988
predicted
DeepCCS 1.0 (2019)
[M+Na]+381.5634947
predicted
DarkChem Lite v0.1.0
[M+Na]+297.7131
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:56 / Updated at June 12, 2020 16:53