Pyrogallin

ID: ALA3955812

Chembl Id: CHEMBL3955812

PubChem CID: 73818214

Max Phase: Preclinical

Molecular Formula: C20H16O9

Molecular Weight: 400.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2cc(O)c(O)c(O)c12

Standard InChI:  InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)

Standard InChI Key:  KOXRJHMEFYNYME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3955812

   2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-one

Molecule Features

Natural Product: Yes

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: 400.34

Molecular Weight (Monoisotopic): 400.0794

AlogP: 1.47

#Rotatable Bonds: 1

Polar Surface Area: 167.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.76

CX Basic pKa: 2.94

CX LogP: 2.10

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: 2.15

References

1. Asada K, Canestrari E, Paroo Z..  (2016)  A druggable target for rescuing microRNA defects.,  26  (20): [PMID:27641467] [10.1016/j.bmcl.2016.09.019]

Source

Source(1):

• Scientific Literature