DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
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Identification
- Generic Name
- DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
- DrugBank Accession Number
- DB04624
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 414.4053
Monoisotopic: 414.13146768 - Chemical Formula
- C22H22O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAklanonic acid methyl ester cyclase Not Available Streptomyces galilaeus - 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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Anthracenes
- Sub Class
- Anthraquinones
- Direct Parent
- Anthraquinones
- Alternative Parents
- Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Methyl esters / Secondary alcohols / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 9,10-anthraquinone / Alcohol / Anthraquinone / Aromatic alcohol / Aromatic homopolycyclic compound / Aryl ketone / Carbonyl group / Carboxylic acid derivative
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SIHNJMGWRHPFAZ-XHDPSFHLSA-N
- InChI
- InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1
- IUPAC Name
- methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate
- SMILES
- [H][C@](O)(CC)C[C@@]([H])(O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 42627264
- PubChem Substance
- 46507428
- ChemSpider
- 25057517
- ZINC
- ZINC000012504442
- PDBe Ligand
- AKV
- PDB Entries
- 2f99
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 0.159 mg/mL ALOGPS logP 2.86 ALOGPS logP 3 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 8.01 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 141.36 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 107.78 m3·mol-1 Chemaxon Polarizability 42.57 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.906 Blood Brain Barrier - 0.7375 Caco-2 permeable + 0.5894 P-glycoprotein substrate Substrate 0.7208 P-glycoprotein inhibitor I Non-inhibitor 0.8921 P-glycoprotein inhibitor II Non-inhibitor 0.8325 Renal organic cation transporter Non-inhibitor 0.8981 CYP450 2C9 substrate Non-substrate 0.7678 CYP450 2D6 substrate Non-substrate 0.8753 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.6025 CYP450 2C9 inhibitor Non-inhibitor 0.7973 CYP450 2D6 inhibitor Non-inhibitor 0.7478 CYP450 2C19 inhibitor Non-inhibitor 0.8078 CYP450 3A4 inhibitor Non-inhibitor 0.6041 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7244 Ames test AMES toxic 0.8192 Carcinogenicity Non-carcinogens 0.9124 Biodegradation Not ready biodegradable 0.9394 Rat acute toxicity 3.1509 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.944 hERG inhibition (predictor II) Non-inhibitor 0.8421
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00os-0009200000-748fd3433ca260cb197d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-0019100000-267423b125646cb3ef6c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05p9-9038200000-33d64e072836df76de48 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1019000000-814a74caa6ecd56b1e6c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00li-4079100000-9b84447a77461e4cfa84 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9066000000-be295d5d3a5ed036f0be 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]- 190.09236 predictedDeepCCS 1.0 (2019) [M+H]+ 192.48795 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.40047 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAklanonic acid methyl ester cyclase
- Kind
- Protein
- Organism
- Streptomyces galilaeus
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- acma
- Uniprot ID
- O52646
- Uniprot Name
- Aklanonic acid methyl ester cyclase AcmA
- Molecular Weight
- 16730.765 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 11, 2007 17:49 / Updated at June 12, 2020 16:52