Flaviolin
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Identification
- Generic Name
- Flaviolin
- DrugBank Accession Number
- DB02521
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 206.1516
Monoisotopic: 206.021523302 - Chemical Formula
- C10H6O5
- Synonyms
- 2,5,7-Trihydroxy-1,4-naphthalenedione
- 2,5,7-trihydroxynaphthoquinone
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPrenyltransferase Not Available Streptomyces sp. (strain CL190) UBiflaviolin synthase CYP158A2 Not Available Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) - 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
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- 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 naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthoquinones
- Direct Parent
- Naphthoquinones
- Alternative Parents
- Quinones / Aryl ketones / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Polyols / Enols / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homopolycyclic compound / Aryl ketone / Enol / Hydrocarbon derivative / Ketone / Naphthoquinone / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- naphthoquinone (CHEBI:42646)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TH7ZC8J7OE
- CAS number
- 479-05-0
- InChI Key
- RROPNRTUMVVUED-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H
- IUPAC Name
- 2,5,7-trihydroxy-1,4-dihydronaphthalene-1,4-dione
- SMILES
- OC1=CC2=C(C(O)=C1)C(=O)C=C(O)C2=O
References
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 2.4 mg/mL ALOGPS logP 1.33 ALOGPS logP 1.02 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 4.78 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 52.11 m3·mol-1 Chemaxon Polarizability 18.31 Å3 Chemaxon Number of Rings 2 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 + 0.9862 Blood Brain Barrier - 0.5381 Caco-2 permeable + 0.5653 P-glycoprotein substrate Substrate 0.5294 P-glycoprotein inhibitor I Non-inhibitor 0.8477 P-glycoprotein inhibitor II Non-inhibitor 0.9226 Renal organic cation transporter Non-inhibitor 0.9028 CYP450 2C9 substrate Non-substrate 0.7921 CYP450 2D6 substrate Non-substrate 0.9085 CYP450 3A4 substrate Non-substrate 0.632 CYP450 1A2 substrate Inhibitor 0.7881 CYP450 2C9 inhibitor Inhibitor 0.8901 CYP450 2D6 inhibitor Non-inhibitor 0.8411 CYP450 2C19 inhibitor Non-inhibitor 0.6639 CYP450 3A4 inhibitor Non-inhibitor 0.6407 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7289 Ames test AMES toxic 0.8204 Carcinogenicity Non-carcinogens 0.9226 Biodegradation Not ready biodegradable 0.8519 Rat acute toxicity 2.5615 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9448 hERG inhibition (predictor II) Non-inhibitor 0.8899
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.9372497 predictedDarkChem Lite v0.1.0 [M-H]- 140.35965 predictedDeepCCS 1.0 (2019) [M+H]+ 149.4474497 predictedDarkChem Lite v0.1.0 [M+H]+ 142.75523 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.8737497 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.66776 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPrenyltransferase
- Kind
- Protein
- Organism
- Streptomyces sp. (strain CL190)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- metal ion binding
- Gene Name
- Not Available
- Uniprot ID
- Q4R2T2
- Uniprot Name
- Prenyltransferase
- Molecular Weight
- 33743.98 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]
2. DetailsBiflaviolin synthase CYP158A2
- Kind
- Protein
- Organism
- Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
- Pharmacological action
- Unknown
- General Function
- Catalyzes oxidative C-C coupling reaction to polymerize flaviolin and form highly conjugated pigments which protect the soil bacterium from deleterious effects of UV irradiation (three isomers of biflaviolin and one triflaviolin).
- Specific Function
- heme binding
- Gene Name
- cyp158a2
- Uniprot ID
- Q9FCA6
- Uniprot Name
- Biflaviolin synthase CYP158A2
- Molecular Weight
- 44354.085 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 July 02, 2020 13:18