Peridinin

Identification

Name
Peridinin
Accession Number
DB03001  (EXPT02596)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
33281-81-1
Weight
Average: 630.8101
Monoisotopic: 630.355653954
Chemical Formula
C39H50O7
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

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
PubChem Compound
5289155
PubChem Substance
46507234
ChemSpider
4451174
ChEMBL
CHEMBL1980535
HET
PID
Wikipedia
Peridinin

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00088 mg/mLALOGPS
logP7.05ALOGPS
logP5.25ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)14.04ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.59 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity188.7 m3·mol-1ChemAxon
Polarizability73.84 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8833
Blood Brain Barrier+0.6233
Caco-2 permeable-0.6049
P-glycoprotein substrateSubstrate0.7385
P-glycoprotein inhibitor IInhibitor0.6145
P-glycoprotein inhibitor IINon-inhibitor0.7647
Renal organic cation transporterNon-inhibitor0.8703
CYP450 2C9 substrateNon-substrate0.7907
CYP450 2D6 substrateNon-substrate0.8795
CYP450 3A4 substrateSubstrate0.6846
CYP450 1A2 substrateNon-inhibitor0.8716
CYP450 2C9 inhibitorNon-inhibitor0.7788
CYP450 2D6 inhibitorNon-inhibitor0.9411
CYP450 2C19 inhibitorNon-inhibitor0.7752
CYP450 3A4 inhibitorNon-inhibitor0.677
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8134
Ames testAMES toxic0.5966
CarcinogenicityNon-carcinogens0.9097
BiodegradationNot ready biodegradable0.9811
Rat acute toxicity3.4788 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9889
hERG inhibition (predictor II)Non-inhibitor0.8606
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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 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
Terpene lactone / Cyclofarsesane sesquiterpenoid / Sesquiterpenoid / Oxepane / 2-furanone / Dicarboxylic acid or derivatives / Cyclic alcohol / Dihydrofuran / Alpha,beta-unsaturated carboxylic ester / Enoate ester
show 18 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
C40 isoprenoids (tetraterpenes) (LMPR01070007)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:27