2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Hydrolyzable tannins

Organic compounds

Phenylpropanoids and polyketides

Tannins

Hydrolyzable tannins

Calculated Property

kind Value Source
logP 1.59 ALOGPS
logS -2.6 ALOGPS
Water Solubility 8.23e-01 g/l ALOGPS
logP 2.32 ChemAxon
IUPAC Name 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione ChemAxon
Traditional IUPAC Name ellagic acid ChemAxon
Molecular Weight 302.1926 ChemAxon
Monoisotopic Weight 302.006267168 ChemAxon
SMILES OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O ChemAxon
Molecular Formula C14H6O8 ChemAxon
InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H ChemAxon
InChIKey InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 133.52 ChemAxon
Refractivity 70.61 ChemAxon
Polarizability 26.34 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 5.54 ChemAxon
pKa (strongest basic) -4.8 ChemAxon
Physiological Charge -2 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

  • Casein kinase II subunit alpha : in Human