(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL
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Identification
- Generic Name
- (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL
- DrugBank Accession Number
- DB07479
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 280.3178
Monoisotopic: 280.109944378 - Chemical Formula
- C18H16O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDNA polymerase beta Not Available Humans - 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 phenanthrols. These are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenanthrenes and derivatives
- Sub Class
- Phenanthrols
- Direct Parent
- Phenanthrols
- Alternative Parents
- Tetralins / Naphthalenes / Secondary alcohols / Polyols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aromatic homopolycyclic compound / Hydrocarbon derivative / Naphthalene / Organic oxygen compound / Organooxygen compound / Phenanthrol / Polyol / Secondary alcohol / Tetralin
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WCUHTHVUZQCBTI-KBAYOESNSA-N
- InChI
- InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1
- IUPAC Name
- (2R,3R,4R)-1H,2H,3H,4H-benzo[c]phenanthrene-2,3,4-triol
- SMILES
- [H][C@@]1(O)CC2=C(C=CC3=C2C2=C(C=CC=C2)C=C3)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287834
- PubChem Substance
- 99443950
- ChemSpider
- 4450129
- ZINC
- ZINC000033607667
- PDBe Ligand
- BPI
- PDB Entries
- 1hwv / 2i9g
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 0.0674 mg/mL ALOGPS logP 1.95 ALOGPS logP 2.02 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 12.88 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 80.68 m3·mol-1 Chemaxon Polarizability 30.36 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 + 0.9852 Blood Brain Barrier - 0.5293 Caco-2 permeable - 0.6268 P-glycoprotein substrate Substrate 0.5474 P-glycoprotein inhibitor I Non-inhibitor 0.8684 P-glycoprotein inhibitor II Non-inhibitor 0.9925 Renal organic cation transporter Non-inhibitor 0.9188 CYP450 2C9 substrate Non-substrate 0.7949 CYP450 2D6 substrate Non-substrate 0.8858 CYP450 3A4 substrate Non-substrate 0.6252 CYP450 1A2 substrate Non-inhibitor 0.5252 CYP450 2C9 inhibitor Non-inhibitor 0.835 CYP450 2D6 inhibitor Non-inhibitor 0.8486 CYP450 2C19 inhibitor Non-inhibitor 0.7953 CYP450 3A4 inhibitor Non-inhibitor 0.9243 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8621 Ames test AMES toxic 0.8455 Carcinogenicity Non-carcinogens 0.9393 Biodegradation Not ready biodegradable 0.866 Rat acute toxicity 2.0161 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9737 hERG inhibition (predictor II) Non-inhibitor 0.7445
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01c0-0090000000-d841ee4a1b85b4314e95 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0090000000-3a9853a69606043fc81e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-80adff3b252ea4ad7ba3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0090000000-c69e3be26e40e5d93add Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0290000000-63890f69cef494aeb73d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-3690000000-2894d064321d80852289 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-3890000000-e7a073c58d5ee2c33874 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]- 163.93028 predictedDeepCCS 1.0 (2019) [M+H]+ 166.33745 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.58847 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDNA polymerase beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Microtubule binding
- Specific Function
- Repair polymerase that plays a key role in base-excision repair. Has 5'-deoxyribose-5-phosphate lyase (dRP lyase) activity that removes the 5' sugar phosphate and also acts as a DNA polymerase that...
- Gene Name
- POLB
- Uniprot ID
- P06746
- Uniprot Name
- DNA polymerase beta
- Molecular Weight
- 38177.34 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 15, 2010 21:22 / Updated at June 12, 2020 16:52