Motuporin
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Identification
- Generic Name
- Motuporin
- DrugBank Accession Number
- DB04738
- Background
Motuporin is a toxin isolated from the marine sponge Thenonella swinhoie grey.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 767.921
Monoisotopic: 767.410543055 - Chemical Formula
- C40H57N5O10
- Synonyms
- (-)-Motuporin
- Nodularin V
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein phosphatase PP1-gamma catalytic subunit Not Available Humans - 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Gamma-glutamyl peptides / Macrolactams / Beta amino acids and derivatives / Alpha amino acids and derivatives / Benzene and substituted derivatives / Dicarboxylic acids and derivatives / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Lactams / Azacyclic compounds show 6 more
- Substituents
- Alpha-amino acid or derivatives / Alpha-oligopeptide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid / Dialkyl ether show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Humans and other mammals
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 141672-08-4
- InChI Key
- GIRIHYQVGVTBIP-NJYUBDSESA-N
- InChI
- InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1
- IUPAC Name
- (2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
- SMILES
- [H]N1[C@H](CCC(=O)N(C)\C(=C/C)C(=O)N([H])[C@H]([C@H](C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](\C=C\C(\C)=C\[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C1=O)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369034
- PubChem Substance
- 46508386
- ChemSpider
- 3571791
- BindingDB
- 50212842
- ChEMBL
- CHEMBL430145
- ZINC
- ZINC000095614345
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 0.00543 mg/mL ALOGPS logP 2.32 ALOGPS logP 2.57 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.43 Chemaxon pKa (Strongest Basic) -0.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 220.54 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 206.55 m3·mol-1 Chemaxon Polarizability 81.15 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6637 Blood Brain Barrier - 0.993 Caco-2 permeable - 0.7568 P-glycoprotein substrate Substrate 0.8016 P-glycoprotein inhibitor I Inhibitor 0.7773 P-glycoprotein inhibitor II Inhibitor 0.6649 Renal organic cation transporter Non-inhibitor 0.9443 CYP450 2C9 substrate Non-substrate 0.8144 CYP450 2D6 substrate Non-substrate 0.8583 CYP450 3A4 substrate Substrate 0.6145 CYP450 1A2 substrate Non-inhibitor 0.9169 CYP450 2C9 inhibitor Non-inhibitor 0.8211 CYP450 2D6 inhibitor Non-inhibitor 0.9045 CYP450 2C19 inhibitor Non-inhibitor 0.8139 CYP450 3A4 inhibitor Inhibitor 0.6197 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9309 Ames test Non AMES toxic 0.8932 Carcinogenicity Non-carcinogens 0.9278 Biodegradation Not ready biodegradable 0.9447 Rat acute toxicity 2.9838 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9848 hERG inhibition (predictor II) Non-inhibitor 0.688
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 312.4044373 predictedDarkChem Lite v0.1.0 [M-H]- 253.93944 predictedDeepCCS 1.0 (2019) [M+H]+ 319.0984373 predictedDarkChem Lite v0.1.0 [M+H]+ 255.66316 predictedDeepCCS 1.0 (2019) [M+Na]+ 318.4324373 predictedDarkChem Lite v0.1.0 [M+Na]+ 261.83475 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine phosphatase activity
- Specific Function
- Protein phosphatase that associates with over 200 regulatory proteins to form highly specific holoenzymes which dephosphorylate hundreds of biological targets. Protein phosphatase 1 (PP1) is essent...
- Gene Name
- PPP1CC
- Uniprot ID
- P36873
- Uniprot Name
- Serine/threonine-protein phosphatase PP1-gamma catalytic subunit
- Molecular Weight
- 36983.4 Da
References
- Maynes JT, Luu HA, Cherney MM, Andersen RJ, Williams D, Holmes CF, James MN: Crystal structures of protein phosphatase-1 bound to motuporin and dihydromicrocystin-LA: elucidation of the mechanism of enzyme inhibition by cyanobacterial toxins. J Mol Biol. 2006 Feb 10;356(1):111-20. Epub 2005 Nov 22. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52