2,3,8,9-Tetrahydroxy-5,6-diacetyloxybenzo[2,1-b:3,4-b']bisbenzofuran

ID: ALA4214751

Chembl Id: CHEMBL4214751

PubChem CID: 145972991

Max Phase: Preclinical

Molecular Formula: C22H14O10

Molecular Weight: 438.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1c(OC(C)=O)c2c3cc(O)c(O)cc3oc2c2oc3cc(O)c(O)cc3c12

Standard InChI:  InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)31-21(17)22-18(20(19)30-8(2)24)10-4-12(26)14(28)6-16(10)32-22/h3-6,25-28H,1-2H3

Standard InChI Key:  NOBAAHRLFGFAOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4214751

   ---

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: 438.34

Molecular Weight (Monoisotopic): 438.0587

AlogP: 4.16

#Rotatable Bonds: 2

Polar Surface Area: 159.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.77

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.16

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: 0.82

References

1. Takahashi S, Kawano T, Nakajima N, Suda Y, Usukhbayar N, Kimura KI, Koshino H..  (2018)  Synthesis of polyozellin, a prolyl oligopeptidase inhibitor, and its structural revision.,  28  (5): [PMID:29429833] [10.1016/j.bmcl.2018.01.054]

Source

Source(1):

• Scientific Literature