1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
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Identification
- Generic Name
- 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
- DrugBank Accession Number
- DB07435
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.3392
Monoisotopic: 304.109944378 - Chemical Formula
- C20H16O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDNA polymerase kappa Not Available Humans UDNA polymerase I Not Available Geobacillus stearothermophilus - 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 pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Pyrenes
- Sub Class
- Not Available
- Direct Parent
- Pyrenes
- Alternative Parents
- Phenanthrols / Tetralins / Naphthalenes / Secondary alcohols / Polyols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aromatic homopolycyclic compound / Hydrocarbon derivative / Naphthalene / Organic oxygen compound / Organooxygen compound / Phenanthrene / Phenanthrol / Polyol / Pyrene
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GFANZDFKCCJYRF-NSISKUIASA-N
- InChI
- InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
- IUPAC Name
- (4R,5R,6R)-pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,7,9,11,13,15,17,19-octaene-4,5,6-triol
- SMILES
- [H][C@@]1(O)CC2=C3C=CC4=CC=CC5=CC=C(C=C2[C@@]([H])(O)[C@]1([H])O)C3=C45
References
- General References
- Not Available
- External Links
- PDB Entries
- 1axl / 1axo / 1axv / 1bps / 1dxa / 1fyy / 1s0m / 1xc9 / 1y9h / 2ia6 … show 3 more
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 0.0218 mg/mL ALOGPS logP 2.43 ALOGPS logP 2.36 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.87 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 88.44 m3·mol-1 Chemaxon Polarizability 33.21 Å3 Chemaxon Number of Rings 5 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 splash10-0006-0090000000-1c8afef2b58b80991e8b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-0069000000-42c60a5dc5d886bdb0cf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0069000000-4b1a2fc997ea151ec55a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-0096000000-7b190a79e38fd2333cdf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-3090000000-e4a5e70ddd6f582a1e5d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0094000000-e664c430097a8ac036bc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-1090000000-bfa05b0daa2bfafd413e 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]- 184.08693 predictedDeepCCS 1.0 (2019) [M+H]+ 187.347 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.99956 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDNA polymerase kappa
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- DNA polymerase specifically involved in DNA repair. Plays an important role in translesion synthesis, where the normal high-fidelity DNA polymerases cannot proceed and DNA synthesis stalls. Dependi...
- Gene Name
- POLK
- Uniprot ID
- Q9UBT6
- Uniprot Name
- DNA polymerase kappa
- Molecular Weight
- 98807.815 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. DetailsDNA polymerase I
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Dna-directed dna polymerase activity
- Specific Function
- In addition to polymerase activity, this DNA polymerase exhibits 5' to 3' exonuclease activity.
- Gene Name
- polA
- Uniprot ID
- P52026
- Uniprot Name
- DNA polymerase I
- Molecular Weight
- 98669.425 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 21:21 / Updated at June 12, 2020 16:52