(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL

Status : experimental

Chemical Classification

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.

Phenanthrols

Organic compounds

Benzenoids

Phenanthrenes and derivatives

Phenanthrols

Calculated Property

kind Value Source
logP 1.95 ALOGPS
logS -3.6 ALOGPS
Water Solubility 6.74e-02 g/l ALOGPS
logP 2.02 ChemAxon
IUPAC Name (4R,5R,6R)-tetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(10),2(7),8,11,13(18),14,16-heptaene-4,5,6-triol ChemAxon
Traditional IUPAC Name (4R,5R,6R)-tetracyclo[8.8.0.0²,⁷.0¹³,¹⁸]octadeca-1(10),2(7),8,11,13(18),14,16-heptaene-4,5,6-triol ChemAxon
Molecular Weight 280.3178 ChemAxon
Monoisotopic Weight 280.109944378 ChemAxon
SMILES [H][C@@]1(O)CC2=C(C=CC3=C2C2=C(C=CC=C2)C=C3)[C@@]([H])(O)[C@]1([H])O ChemAxon
Molecular Formula C18H16O3 ChemAxon
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 ChemAxon
InChIKey InChIKey=WCUHTHVUZQCBTI-KBAYOESNSA-N ChemAxon
Polar Surface Area (PSA) 60.69 ChemAxon
Refractivity 80.68 ChemAxon
Polarizability 30.35 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 12.88 ChemAxon
pKa (strongest basic) -3.3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • DNA polymerase beta : in Human