Peridinin
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Identification
- Generic Name
- Peridinin
- DrugBank Accession Number
- DB03001
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 630.8101
Monoisotopic: 630.355653954 - Chemical Formula
- C39H50O7
- Synonyms
- Not Available
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 terpene lactones. These are prenol lipids containing a lactone ring.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Terpene lactones
- Direct Parent
- Terpene lactones
- Alternative Parents
- Sesquiterpenoids / Oxepanes / Butenolides / Dicarboxylic acids and derivatives / Enol esters / Enoate esters / Tertiary alcohols / Lactones / Cyclic alcohols and derivatives / Secondary alcohols show 6 more
- Substituents
- 2-furanone / Alcohol / Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Cyclofarsesane sesquiterpenoid / Dialkyl ether show 18 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- C40 isoprenoids (tetraterpenes) (LMPR01070007)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 33281-81-1
- InChI Key
- UYRDHEJRPVSJFM-VSWVFQEASA-N
- InChI
- InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
- IUPAC Name
- (1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-{2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl}-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate
- SMILES
- CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)=C2)[C@](C)(O)C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289155
- PubChem Substance
- 46507234
- ChemSpider
- 4451174
- ChEMBL
- CHEMBL1980535
- ZINC
- ZINC000073240896
- PDBe Ligand
- PID
- Wikipedia
- Peridinin
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 0.00088 mg/mL ALOGPS logP 7.05 ALOGPS logP 5.25 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 14.04 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 105.59 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 188.7 m3·mol-1 Chemaxon Polarizability 73.84 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 + 0.8833 Blood Brain Barrier + 0.6233 Caco-2 permeable - 0.6049 P-glycoprotein substrate Substrate 0.7385 P-glycoprotein inhibitor I Inhibitor 0.6145 P-glycoprotein inhibitor II Non-inhibitor 0.7647 Renal organic cation transporter Non-inhibitor 0.8703 CYP450 2C9 substrate Non-substrate 0.7907 CYP450 2D6 substrate Non-substrate 0.8795 CYP450 3A4 substrate Substrate 0.6846 CYP450 1A2 substrate Non-inhibitor 0.8716 CYP450 2C9 inhibitor Non-inhibitor 0.7788 CYP450 2D6 inhibitor Non-inhibitor 0.9411 CYP450 2C19 inhibitor Non-inhibitor 0.7752 CYP450 3A4 inhibitor Non-inhibitor 0.677 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8134 Ames test AMES toxic 0.5966 Carcinogenicity Non-carcinogens 0.9097 Biodegradation Not ready biodegradable 0.9811 Rat acute toxicity 3.4788 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9889 hERG inhibition (predictor II) Non-inhibitor 0.8606
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 276.72803 predictedDeepCCS 1.0 (2019) [M+H]+ 278.3909 predictedDeepCCS 1.0 (2019) [M+Na]+ 284.54773 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52