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Identification
NameANISOMYCIN
Accession NumberDB07374
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 265.305
Monoisotopic: 265.131408101
Chemical FormulaC14H19NO4
InChI KeyYKJYKKNCCRKFSL-RDBSUJKOSA-N
InChI
InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
IUPAC Name
(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate
SMILES
[H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenol ethers
Direct ParentAnisoles
Alternative Parents
Substituents
  • Methoxybenzene
  • Anisole
  • Aralkylamine
  • Alkyl aryl ether
  • Acetate salt
  • Pyrrolidine
  • Secondary alcohol
  • Carboxylic acid ester
  • 1,2-aminoalcohol
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.811
Blood Brain Barrier-0.9275
Caco-2 permeable-0.7046
P-glycoprotein substrateSubstrate0.6533
P-glycoprotein inhibitor INon-inhibitor0.9551
P-glycoprotein inhibitor IINon-inhibitor0.8909
Renal organic cation transporterNon-inhibitor0.8154
CYP450 2C9 substrateNon-substrate0.787
CYP450 2D6 substrateNon-substrate0.6997
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 substrateNon-inhibitor0.907
CYP450 2D6 substrateInhibitor0.8932
CYP450 2C19 substrateNon-inhibitor0.9025
CYP450 3A4 substrateNon-inhibitor0.9726
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8681
Ames testNon AMES toxic0.832
CarcinogenicityNon-carcinogens0.9613
BiodegradationNot ready biodegradable0.8313
Rat acute toxicity3.5352 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9043
hERG inhibition (predictor II)Non-inhibitor0.7773
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.07 mg/mLALOGPS
logP0.97ALOGPS
logP0.73ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)13.77ChemAxon
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.79 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.3 m3·mol-1ChemAxon
Polarizability28.19 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 60S ribosomal protein L10-like

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L10-like Q96L21 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. 60S ribosomal protein L13a

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L13a P40429 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. 60S ribosomal protein L23

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L23 P62829 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

4. 60S ribosomal protein L15

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L15 P61313 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

5. 60S ribosomal protein L19

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L19 P84098 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

6. 60S ribosomal protein L23a

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L23a P62750 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

7. Probable ribosome biogenesis protein RLP24

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Probable ribosome biogenesis protein RLP24 Q9UHA3 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

8. 60S ribosomal protein L26-like 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L26-like 1 Q9UNX3 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

9. 60S ribosomal protein L8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L8 P62917 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

10. 60S ribosomal protein L37

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L37 P61927 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

11. 60S ribosomal protein L3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L3 P39023 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

12. 60S ribosomal protein L11

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L11 P62913 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

13. NHP2-like protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
NHP2-like protein 1 P55769 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 15:20 / Updated on September 16, 2013 18:06