1,3,7,9-Tetrahydroxydibenzofuran

ID: ALA1096898

Chembl Id: CHEMBL1096898

PubChem CID: 10775914

Max Phase: Preclinical

Molecular Formula: C12H8O5

Molecular Weight: 232.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 1,3,7,9-Tetrahydroxydibenzofuran | 1,3,7,9-Tetrahydroxydibenzofuran|SCHEMBL504349|dibenzofuran-1,3,7,9-tetraol|CHEMBL1096898|BGECNEMQUVPXCO-UHFFFAOYSA-N

Canonical SMILES:  Oc1cc(O)c2c(c1)oc1cc(O)cc(O)c12

Standard InChI:  InChI=1S/C12H8O5/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)11/h1-4,13-16H

Standard InChI Key:  BGECNEMQUVPXCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1096898

   1,3,7,9-Tetrahydroxydibenzofuran

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 232.19

Molecular Weight (Monoisotopic): 232.0372

AlogP: 2.41

#Rotatable Bonds: ┄

Polar Surface Area: 94.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.09

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.48

Np Likeness Score: 0.94

References

1. Heng S, Harris KM, Kantrowitz ER..  (2010)  Designing inhibitors against fructose 1,6-bisphosphatase: exploring natural products for novel inhibitor scaffolds.,  45  (4): [PMID:20116906] [10.1016/j.ejmech.2009.12.055]

2. Oramas-Royo S, Pantoja KD, Amesty Á, Romero C, Lorenzo-Castrillejo I, Machín F, Estévez-Braun A..  (2017)  Synthesis and antibacterial activity of new symmetric polyoxygenated dibenzofurans.,  141  [PMID:29031065] [10.1016/j.ejmech.2017.09.062]

Source

Source(1):

• Scientific Literature