ID: ALA497262

Max Phase: Preclinical

Molecular Formula: C23H24O9

Molecular Weight: 444.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2

Standard InChI:  InChI=1S/C23H24O9/c1-12-7-15(25)10-18(26)20(12)22(28)32-19-9-14-8-16(5-4-6-30-13(2)24)31-11-17(14)21(27)23(19,3)29/h4-5,7-8,10,19,25-26,29H,6,9,11H2,1-3H3/b5-4+/t19-,23-/m1/s1

Standard InChI Key:  ZDAMBVJOZXCGPS-PYDVXLROSA-N

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

Properties

Molecular Weight: 444.44

Molecular Weight (Monoisotopic): 444.1420

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 139.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: 2.27

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