(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
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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
- Weight
- Average: 331.4492
Monoisotopic: 331.214743799 - Chemical Formula
- C20H29NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- Clinical Trials
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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
- 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 PP2A-PPP2R5C holoenzyme may specifically dephosphorylate and activate TP53 and play a role in DNA damage-induced inhibition of cell proliferation. PP2A-PPP2R5C may also regulate the ERK signaling pathway through ERK dephosphorylation
- Specific Function
- protein phosphatase activator activity
- 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
- Catalytic subunit of protein phosphatase 2A (PP2A), a serine/threonine phosphatase involved in the regulation of a wide variety of enzymes, signal transduction pathways, and cellular events. PP2A is the major phosphatase for microtubule-associated proteins (MAPs) (PubMed:22613722). PP2A can modulate the activity of phosphorylase B kinase casein kinase 2, mitogen-stimulated S6 kinase, and MAP-2 kinase (PubMed:22613722). 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 (PubMed:17245430). Activates RAF1 by dephosphorylating it at 'Ser-259' (PubMed:10801873). Mediates dephosphorylation of WEE1, preventing its ubiquitin-mediated proteolysis, increasing WEE1 protein levels, and promoting the G2/M checkpoint (PubMed:33108758). Mediates dephosphorylation of MYC; promoting its ubiquitin-mediated proteolysis: interaction with AMBRA1 enhances interaction between PPP2CA and MYC (PubMed:25438055). Mediates dephosphorylation of FOXO3; promoting its stabilization: interaction with AMBRA1 enhances interaction between PPP2CA and FOXO3 (PubMed:30513302). Catalyzes dephosphorylation of the pyrin domain of NLRP3, promoting assembly of the NLRP3 inflammasome (By similarity). Part of the striatin-interacting phosphatase and kinase (STRIPAK) complexes. STRIPAK complexes have critical roles in protein (de)phosphorylation and are regulators of multiple signaling pathways including Hippo, MAPK, nuclear receptor and cytoskeleton remodeling. Different types of STRIPAK complexes are involved in a variety of biological processes such as cell growth, differentiation, apoptosis, metabolism and immune regulation (PubMed:33633399)
- 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
- 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. Upon interaction with GNA12 promotes dephosphorylation of microtubule associated protein TAU/MAPT (PubMed:15525651). Required for proper chromosome segregation and for centromeric localization of SGO1 in mitosis (PubMed:16580887). Together with RACK1 adapter, mediates dephosphorylation of AKT1 at 'Ser-473', preventing AKT1 activation and AKT-mTOR signaling pathway (By similarity). Dephosphorylation of AKT1 is essential for regulatory T-cells (Treg) homeostasis and stability (By similarity). Part of the striatin-interacting phosphatase and kinase (STRIPAK) complexes. STRIPAK complexes have critical roles in protein (de)phosphorylation and are regulators of multiple signaling pathways including Hippo, MAPK, nuclear receptor and cytoskeleton remodeling. Different types of STRIPAK complexes are involved in a variety of biological processes such as cell growth, differentiation, apoptosis, metabolism and immune regulation (PubMed:18782753, PubMed:33633399). Regulates the recruitment of the SKA complex to kinetochores (PubMed:28982702)
- Specific Function
- protein antigen binding
- 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