ID: ALA252517

Max Phase: Preclinical

Molecular Formula: C20H20O3

Molecular Weight: 308.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32

Standard InChI:  InChI=1S/C20H20O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,8-10H,5,7H2,1-4H3

Standard InChI Key:  DSVUOBIQVPVZST-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: 308.38

Molecular Weight (Monoisotopic): 308.1412

AlogP: 4.61

#Rotatable Bonds: 3

Polar Surface Area: 43.37

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: 2.20

References

1. Ndi CP, Semple SJ, Griesser HJ, Pyke SM, Barton MD..  (2007)  Antimicrobial compounds from the Australian desert plant Eremophila neglecta.,  70  (9): [PMID:17844993] [10.1021/np070180r]

2. Souza LG, Almeida MC, Lemos TL, Ribeiro PR, de Brito ES, Silva VL, Silva AM, Braz-Filho R, Costa JG, Rodrigues FF, Barreto FS, de Moraes MO..  (2016)  Synthesis, antibacterial and cytotoxic activities of new biflorin-based hydrazones and oximes.,  26  (2): [PMID:26684850] [10.1016/j.bmcl.2015.11.095]

Source

Source(1):

• Scientific Literature