ID: ALA498065

Max Phase: Preclinical

Molecular Formula: C21H30O3

Molecular Weight: 330.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)[C@H]1C(C)=C[C@@H]2[C@@H]([C@H]1/C=C/C=C/C(=O)O)[C@H](C)CC[C@H]2O

Standard InChI:  InChI=1S/C21H30O3/c1-5-13(2)20-15(4)12-17-18(22)11-10-14(3)21(17)16(20)8-6-7-9-19(23)24/h5-9,12,14,16-18,20-22H,10-11H2,1-4H3,(H,23,24)/b8-6+,9-7+,13-5+/t14-,16+,17+,18-,20+,21-/m1/s1

Standard InChI Key:  KNDPLJZJPQWOMQ-XLSWVBTGSA-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: 330.47

Molecular Weight (Monoisotopic): 330.2195

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.53

CX Basic pKa:

CX LogP: 3.97

CX LogD: 1.18

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.46

Np Likeness Score: 2.82

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