Oxepeucedanin methanolate

ID: ALA5281403

Max Phase: Preclinical

Molecular Formula: C17H18O6

Molecular Weight: 318.33

Names and Identifiers

Canonical SMILES:  COC(C)(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12

Standard InChI:  InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3

Standard InChI Key:  UHENVVIVPZCJOA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.7034   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -2.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 10  1  0
  1 11  2  0
  9 12  1  0
  8 13  1  0
 13 14  1  0
 14 12  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281403

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 318.33

Molecular Weight (Monoisotopic): 318.1103

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 82.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.23

CX Basic pKa: ┄

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: 1.58

References

1. Hassan MZ, Osman H, Ali MA, Ahsan MJ..  (2016)  Therapeutic potential of coumarins as antiviral agents.,  123  [PMID:27484512] [10.1016/j.ejmech.2016.07.056]

Source

Source(1):

• Scientific Literature