NAV

Cryptoxanthin

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

Identification

Generic Name
Cryptoxanthin
DrugBank Accession Number
DB15914
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 552.887
Monoisotopic: 552.433116423
Chemical Formula
C40H56O
Synonyms
  • beta-Cryptoxanthin
  • Cryptoxanthine
  • Cryptoxanthol
  • Kryptoxanthin
  • Neocryptoxanthin
External IDs
  • E 161C
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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

Products

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Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
6ZIB13GI33
CAS number
472-70-8
InChI Key
DMASLKHVQRHNES-FKKUPVFPSA-N
InChI
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
IUPAC Name
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

References

General References
Not Available
KEGG Compound
C08591
ChemSpider
4444647
ChEBI
10362
ZINC
ZINC000004097702
PDBe Ligand
RRX
Wikipedia
Cryptoxanthin
PDB Entries
3wu2 / 5b5e / 5b66 / 5h2f / 5zzn / 6zzx / 6zzy / 7a4p / 7bgi / 7blx …
show 20 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
TabletOral
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000503 mg/mLALOGPS
logP9.08ALOGPS
logP9.74Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)18.91Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity193.28 m3·mol-1Chemaxon
Polarizability72.68 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0fr5-0215940000-aa0c295226cb22b6cc1d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0105090000-ec48ebf0c4f53c1f51a1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w2i-0578190000-849c2a64503639d84e30
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gds-0224930000-9863d479a4400ec65efa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0589270000-e6de505c0a05c49727e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-0348930000-3be07b1cbd26dc908d0f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-321.3641382
predicted
DarkChem Lite v0.1.0
[M-H]-290.2063
predicted
DeepCCS 1.0 (2019)
[M+H]+320.9791382
predicted
DarkChem Lite v0.1.0
[M+H]+291.93002
predicted
DeepCCS 1.0 (2019)
[M+Na]+321.4191382
predicted
DarkChem Lite v0.1.0
[M+Na]+298.25897
predicted
DeepCCS 1.0 (2019)

Drug created at November 20, 2020 21:20 / Updated at November 23, 2020 17:32