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Identification
Name(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
Accession NumberDB06905
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 331.4492
Monoisotopic: 331.214743799
Chemical FormulaC20H29NO3
InChI KeyHJVCHYDYCYBBQX-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentBeta Amino Acids and Derivatives
Alternative parentsCarbocyclic Fatty Acids; Amino Fatty Acids; Branched Fatty Acids; Benzene and Substituted Derivatives; Unsaturated Fatty Acids; Carboxylic Acids; Enolates; Ethers; Polyamines; Monoalkylamines; Alcohols and Polyols
Substituentsbenzene; enolate; ether; polyamine; carboxylic acid; primary amine; amine; primary aliphatic amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.8177
CYP450 2D6 substrate Non-inhibitor 0.8085
CYP450 2C19 substrate Non-inhibitor 0.8187
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00813ALOGPS
logP0.71ALOGPS
logP1.41ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity99.17 m3·mol-1ChemAxon
Polarizability38.17 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound14205264
PubChem Substance99443376
ChemSpider20137047
HET1ZN
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit gamma isoform Q13362 Details

References:

  1. 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. Pubmed

2. Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform P67775 Details

References:

  1. 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. Pubmed

3. Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform P30153 Details

References:

  1. 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. Pubmed

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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04