Violaxanthin
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Identification
- Generic Name
- Violaxanthin
- DrugBank Accession Number
- DB03460
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 600.884
Monoisotopic: 600.417860283 - Chemical Formula
- C40H56O4
- Synonyms
- all-trans-violaxanthin
- trans-violaxanthin
- zeaxanthin diepoxide
- External IDs
- CHEBI:35288
- E 161E
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Tetraterpenoids
- Direct Parent
- Xanthophylls
- Alternative Parents
- Oxepanes / Secondary alcohols / Cyclic alcohols and derivatives / Oxacyclic compounds / Epoxides / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Cyclic alcohol / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organoheterocyclic compound / Organooxygen compound / Oxacycle
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- violaxanthin (CHEBI:35288) / C40 isoprenoids (tetraterpenes), Carotenoids (C08614) / C40 isoprenoids (tetraterpenes) (LMPR01070282)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 51C926029A
- CAS number
- 126-29-4
- InChI Key
- SZCBXWMUOPQSOX-WVJDLNGLSA-N
- InChI
- InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
- IUPAC Name
- (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
- SMILES
- C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
References
- General References
- Not Available
- External Links
- KEGG Compound
- C08614
- PubChem Compound
- 448438
- PubChem Substance
- 46505440
- ChemSpider
- 395237
- ChEBI
- 35288
- ZINC
- ZINC000008221270
- PDBe Ligand
- XAT
- Wikipedia
- Violaxanthin
- PDB Entries
- 1rwt / 2bhw / 3jcu / 3pl9 / 4xk8 / 5l8r / 5xnl / 5xnm / 5xnn / 5xno … show 60 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000568 mg/mL ALOGPS logP 8.33 ALOGPS logP 7.26 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 14.84 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.22 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 192.33 m3·mol-1 Chemaxon Polarizability 74.48 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9722 Blood Brain Barrier + 0.5934 Caco-2 permeable + 0.6156 P-glycoprotein substrate Substrate 0.7045 P-glycoprotein inhibitor I Inhibitor 0.5269 P-glycoprotein inhibitor II Non-inhibitor 0.9358 Renal organic cation transporter Non-inhibitor 0.9028 CYP450 2C9 substrate Non-substrate 0.8207 CYP450 2D6 substrate Non-substrate 0.8422 CYP450 3A4 substrate Substrate 0.6465 CYP450 1A2 substrate Non-inhibitor 0.8519 CYP450 2C9 inhibitor Non-inhibitor 0.8314 CYP450 2D6 inhibitor Non-inhibitor 0.9441 CYP450 2C19 inhibitor Non-inhibitor 0.7199 CYP450 3A4 inhibitor Non-inhibitor 0.8778 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8434 Ames test AMES toxic 0.5928 Carcinogenicity Non-carcinogens 0.8747 Biodegradation Not ready biodegradable 0.9867 Rat acute toxicity 2.7889 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9777 hERG inhibition (predictor II) Non-inhibitor 0.9003
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 328.0952692 predictedDarkChem Lite v0.1.0 [M-H]- 253.71169 predictedDeepCCS 1.0 (2019) [M+H]+ 330.9152692 predictedDarkChem Lite v0.1.0 [M+H]+ 255.98866 predictedDeepCCS 1.0 (2019) [M+Na]+ 327.4142692 predictedDarkChem Lite v0.1.0 [M+Na]+ 262.31094 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52