Nanaomycin D
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Identification
- Generic Name
- Nanaomycin D
- DrugBank Accession Number
- DB01668
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 300.2629
Monoisotopic: 300.063388116 - Chemical Formula
- C16H12O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActVA 6 protein Not Available Streptomyces coelicolor - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Isochromanequinones
- Sub Class
- Benzoisochromanequinones
- Direct Parent
- Benzoisochromanequinones
- Alternative Parents
- Naphthopyranones / Naphthoquinones / Furopyrans / Quinones / Aryl ketones / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Gamma butyrolactones / Vinylogous acids show 8 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Aryl ketone / Benzenoid / Benzoisochromanequinone / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XUWPJKDMEZSVTP-UOSCCXBLSA-N
- InChI
- InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1
- IUPAC Name
- (11R,15S,17S)-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
- SMILES
- [H][C@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]([H])(C)O2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323454
- PubChem Substance
- 46507615
- ChemSpider
- 4883427
- ZINC
- ZINC000004983927
- PDBe Ligand
- NOM
- PDB Entries
- 1n5v
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 1.94 mg/mL ALOGPS logP 1.98 ALOGPS logP 1.46 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 8.21 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 89.9 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 74.26 m3·mol-1 Chemaxon Polarizability 29.01 Å3 Chemaxon Number of Rings 4 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 + 0.9766 Blood Brain Barrier + 0.8748 Caco-2 permeable - 0.6323 P-glycoprotein substrate Substrate 0.558 P-glycoprotein inhibitor I Non-inhibitor 0.5557 P-glycoprotein inhibitor II Non-inhibitor 0.8934 Renal organic cation transporter Non-inhibitor 0.8399 CYP450 2C9 substrate Non-substrate 0.8025 CYP450 2D6 substrate Non-substrate 0.8735 CYP450 3A4 substrate Non-substrate 0.5491 CYP450 1A2 substrate Inhibitor 0.6276 CYP450 2C9 inhibitor Inhibitor 0.7202 CYP450 2D6 inhibitor Non-inhibitor 0.8524 CYP450 2C19 inhibitor Inhibitor 0.5102 CYP450 3A4 inhibitor Non-inhibitor 0.6454 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5661 Ames test AMES toxic 0.6413 Carcinogenicity Non-carcinogens 0.9597 Biodegradation Not ready biodegradable 0.643 Rat acute toxicity 3.3215 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9283 hERG inhibition (predictor II) Non-inhibitor 0.9155
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0axv-1290000000-205b5f708166f36e1771 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-5b1cb5ed3aa49ff2ae74 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-5667045677ac572f4aff Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0079000000-ddb5469b2038a5550748 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-0090000000-86f90ce08cfe5cd03e7e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05gi-0490000000-1409f528ae8fc7a22870 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0532-3490000000-3bb1202fab6068fc09e7 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]- 167.07089 predictedDeepCCS 1.0 (2019) [M+H]+ 169.46645 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.37898 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActVA 6 protein
- Kind
- Protein
- Organism
- Streptomyces coelicolor
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- actVA 6
- Uniprot ID
- Q53908
- Uniprot Name
- ActVA 6 protein
- Molecular Weight
- 12099.61 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:51