Identification
- Generic Name
- (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
- DrugBank Accession Number
- DB06905
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid (DB06905)
- Weight
- Average: 331.4492
Monoisotopic: 331.214743799 - Chemical Formula
- C20H29NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform Not Available Humans USerine/threonine-protein phosphatase 2A catalytic subunit alpha isoform Not Available Humans USerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Methyl-branched fatty acids / Amino fatty acids / Unsaturated fatty acids / Benzene and substituted derivatives / Amino acids / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- Amine / Amino acid / Amino fatty acid / Aromatic homomonocyclic compound / Benzenoid / Beta amino acid or derivatives / Branched fatty acid / Carbonyl group / Carboxylic acid / Dialkyl ether show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- VKL2NS279Z
- CAS number
- Not Available
- InChI Key
- HJVCHYDYCYBBQX-HLTLHRPFSA-N
- InChI
- InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1
- IUPAC Name
- (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
- SMILES
- [H][C@](C)(\C=C(/C)\C=C\[C@]([H])(N)[C@]([H])(C)C(O)=O)[C@]([H])(CC1=CC=CC=C1)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 14205264
- PubChem Substance
- 99443376
- ChemSpider
- 20137047
- ZINC
- ZINC000034247375
- PDBe Ligand
- 1ZN
- PDB Entries
- 1eva / 1evb / 1evc / 1evd / 1fjm / 1lcm / 2bcd / 2bdx / 2iae / 2ie3 … show 15 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 0.00813 mg/mL ALOGPS logP 0.71 ALOGPS logP 1.41 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 4.01 Chemaxon pKa (Strongest Basic) 10.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.55 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 99.17 m3·mol-1 Chemaxon Polarizability 38.17 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9061 Blood Brain Barrier - 0.7634 Caco-2 permeable + 0.6001 P-glycoprotein substrate Non-substrate 0.5935 P-glycoprotein inhibitor I Non-inhibitor 0.7416 P-glycoprotein inhibitor II Non-inhibitor 0.8944 Renal organic cation transporter Non-inhibitor 0.8715 CYP450 2C9 substrate Non-substrate 0.8415 CYP450 2D6 substrate Non-substrate 0.8199 CYP450 3A4 substrate Non-substrate 0.5775 CYP450 1A2 substrate Non-inhibitor 0.7601 CYP450 2C9 inhibitor Non-inhibitor 0.8177 CYP450 2D6 inhibitor Non-inhibitor 0.8085 CYP450 2C19 inhibitor Non-inhibitor 0.8187 CYP450 3A4 inhibitor Non-inhibitor 0.8422 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7513 Ames test Non AMES toxic 0.799 Carcinogenicity Non-carcinogens 0.7669 Biodegradation Not ready biodegradable 0.7016 Rat acute toxicity 1.8752 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9599 hERG inhibition (predictor II) Non-inhibitor 0.8951
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4s-9783000000-a112970b25405ce11953 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1291000000-69c8adf7982f47423b78 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1295000000-f92b11d1c6526db317a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1890000000-afdf335769d3456fae87 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-07na-1290000000-a1b1424154ff3474f060 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1980000000-b53c1270c26074e0237c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-3940000000-37e56fdaf03a437a0846 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.34666 predictedDeepCCS 1.0 (2019) [M+H]+ 191.24216 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.02086 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein phosphatase type 2a regulator activity
- Specific Function
- The B regulatory subunit might modulate substrate selectivity and catalytic activity, and also might direct the localization of the catalytic enzyme to a particular subcellular compartment. The PP2...
- Gene Name
- PPP2R5C
- Uniprot ID
- Q13362
- Uniprot Name
- Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform
- Molecular Weight
- 61060.235 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- PP2A is the major phosphatase for microtubule-associated proteins (MAPs). PP2A can modulate the activity of phosphorylase B kinase casein kinase 2, mitogen-stimulated S6 kinase, and MAP-2 kinase. Cooperates with SGO2 to protect centromeric cohesin from separase-mediated cleavage in oocytes specifically during meiosis I (By similarity). Can dephosphorylate SV40 large T antigen and p53/TP53. Activates RAF1 by dephosphorylating it at 'Ser-259'.
- Specific Function
- Gaba receptor binding
- Gene Name
- PPP2CA
- Uniprot ID
- P67775
- Uniprot Name
- Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform
- Molecular Weight
- 35593.93 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine phosphatase activity
- Specific Function
- The PR65 subunit of protein phosphatase 2A serves as a scaffolding molecule to coordinate the assembly of the catalytic subunit and a variable regulatory B subunit. Required for proper chromosome s...
- Gene Name
- PPP2R1A
- Uniprot ID
- P30153
- Uniprot Name
- Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform
- Molecular Weight
- 65307.81 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52