ID: ALA513458

Max Phase: Preclinical

Molecular Formula: C18H18O4

Molecular Weight: 298.34

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  COc1cc(-c2cc3c(O)c(C)ccc3o2)c(C)c(O)c1C

Standard InChI:  InChI=1S/C18H18O4/c1-9-5-6-14-13(17(9)19)8-16(22-14)12-7-15(21-4)11(3)18(20)10(12)2/h5-8,19-20H,1-4H3

Standard InChI Key:  RWBWMAOKPGSLMN-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: 298.34

Molecular Weight (Monoisotopic): 298.1205

AlogP: 4.44

#Rotatable Bonds: 2

Polar Surface Area: 62.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.02

CX Basic pKa:

CX LogP: 4.48

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: 1.02

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