1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE

Status : experimental

Chemical Classification

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.

Pyrenes

Organic compounds

Benzenoids

Pyrenes

Calculated Property

kind Value Source
logP 2.43 ALOGPS
logS -4.1 ALOGPS
Water Solubility 2.18e-02 g/l ALOGPS
logP 2.36 ChemAxon
IUPAC Name (4R,5R,6R)-pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,7,9,11,13,15,17,19-octaene-4,5,6-triol ChemAxon
Traditional IUPAC Name (4R,5R,6R)-pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,7,9,11,13,15,17,19-octaene-4,5,6-triol ChemAxon
Molecular Weight 304.3392 ChemAxon
Monoisotopic Weight 304.109944378 ChemAxon
SMILES [H][C@@]1(O)CC2=C3C=CC4=CC=CC5=CC=C(C=C2[C@@]([H])(O)[C@]1([H])O)C3=C45 ChemAxon
Molecular Formula C20H16O3 ChemAxon
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 ChemAxon
InChIKey InChIKey=GFANZDFKCCJYRF-NSISKUIASA-N ChemAxon
Polar Surface Area (PSA) 60.69 ChemAxon
Refractivity 88.44 ChemAxon
Polarizability 33.21 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 12.87 ChemAxon
pKa (strongest basic) -3.3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • DNA polymerase kappa : in Human
  • DNA polymerase I : in Geobacillus stearothermophilus