Alnusone

ID: ALA4864040

PubChem CID: 12751128

Max Phase: Preclinical

Molecular Formula: C19H18O3

Molecular Weight: 294.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C=C/CCc2ccc(O)c(c2)-c2cc(ccc2O)CC1

Standard InChI:  InChI=1S/C19H18O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h2,4,6-7,9-12,21-22H,1,3,5,8H2/b4-2+

Standard InChI Key:  VWORGKSAVUQKSQ-DUXPYHPUSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.3442   -5.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3429   -6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -7.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741   -6.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7713   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0560   -5.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4858   -7.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857   -7.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1999   -8.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147   -7.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9108   -7.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -6.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -5.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924   -5.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2008   -9.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -7.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096   -7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744   -8.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -9.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785   -9.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -9.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535  -10.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  7  1  0
  5 13  1  0
 12 14  1  0
  9 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 19 21  1  0
 21 20  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864040

   Alnusone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 294.35

Molecular Weight (Monoisotopic): 294.1256

AlogP: 3.77

#Rotatable Bonds: ┄

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.93

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: 1.72

References

1. Masullo M, Lauro G, Cerulli A, Kontek B, Olas B, Bifulco G, Piacente S, Pizza C..  (2021)  Giffonins, Antioxidant Diarylheptanoids from Corylus avellana, and Their Ability to Prevent Oxidative Changes in Human Plasma Proteins.,  84  (3.0): [PMID:33616390] [10.1021/acs.jnatprod.0c01251]

Source

Source(1):

• Scientific Literature