ID: ALA462853

Max Phase: Preclinical

Molecular Formula: C15H12O3

Molecular Weight: 240.26

Molecule Type: Small molecule

Representations

Synonyms (1): Stemofuran C
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1c(O)cc(-c2cc3ccccc3o2)cc1O

Standard InChI:  InChI=1S/C15H12O3/c1-9-12(16)6-11(7-13(9)17)15-8-10-4-2-3-5-14(10)18-15/h2-8,16-17H,1H3

Standard InChI Key:  UJNBNDIUQWFUNM-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: 240.26

Molecular Weight (Monoisotopic): 240.0786

AlogP: 3.82

#Rotatable Bonds: 1

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.24

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: 0.64

References

1. Pacher T, Seger C, Engelmeier D, Vajrodaya S, Hofer O, Greger H..  (2002)  Antifungal stilbenoids from Stemona collinsae.,  65  (6): [PMID:12088422] [10.1021/np0105073]

2. Adams M, Pacher T, Greger H, Bauer R..  (2005)  Inhibition of leukotriene biosynthesis by stilbenoids from Stemona species.,  68  (1): [PMID:15679323] [10.1021/np0497043]

Source

Source(1):

• Scientific Literature