ID: ALA497261

Max Phase: Preclinical

Molecular Formula: C20H14O4

Molecular Weight: 318.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cccc2c(-c3ccc(O)c4c(O)cccc34)ccc(O)c12

Standard InChI:  InChI=1S/C20H14O4/c21-15-5-1-3-13-11(7-9-17(23)19(13)15)12-8-10-18(24)20-14(12)4-2-6-16(20)22/h1-10,21-24H

Standard InChI Key:  GNXOYKGSVQTWOE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 318.33

Molecular Weight (Monoisotopic): 318.0892

AlogP: 4.48

#Rotatable Bonds: 1

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.56

CX Basic pKa:

CX LogP: 4.39

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.42

Np Likeness Score: 0.47

References

1. Quang DN, Stadler M, Fournier J, Asakawa Y..  (2006)  Carneic acids A and B, chemotaxonomically significant antimicrobial agents from the xylariaceous ascomycete Hypoxylon carneum.,  69  (8): [PMID:16933875] [10.1021/np0602057]

Source

Source(1):

• Scientific Literature