2'-O-Methyllatifolin

ID: ALA2229595

PubChem CID: 44207401

Max Phase: Preclinical

Molecular Formula: C18H20O4

Molecular Weight: 300.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@H](c1ccccc1OC)c1cc(O)c(OC)cc1OC

Standard InChI:  InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-16(13)20-2)14-10-15(19)18(22-4)11-17(14)21-3/h5-12,19H,1H2,2-4H3/t12-/m1/s1

Standard InChI Key:  AUGRADIKXWXROE-GFCCVEGCSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.7743   -2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812   -3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1908   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8992   -3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9005   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930   -5.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -5.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6113   -5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6069   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6050   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942   -1.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8911   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -1.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -3.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3126   -4.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0223   -4.7517    0.0000 C   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
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7 14  1  6
 14 15  2  0
  5 16  1  0
 16 17  1  0
  1 18  1  0
 18 19  1  0
  2 20  1  0
 13 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229595

   2'-O-METHYLLATIFOLIN

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 300.35

Molecular Weight (Monoisotopic): 300.1362

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 47.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.28

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: 0.64

References

1. Sekine N, Ashitani T, Murayama T, Shibutani S, Hattori S, Takahashi K..  (2009)  Bioactivity of latifolin and its derivatives against termites and fungi.,  57  (13): [PMID:19499920] [10.1021/jf900719p]

Source

Source(1):

• Scientific Literature