NP-MRD: Showing NP-Card for Biscogniphthalide A (NP0019804)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 05:19:06 UTC

Updated at

2021-07-15 17:31:57 UTC

NP-MRD ID

NP0019804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Biscogniphthalide A

Provided By

NPAtlas

Description

Biscogniphthalide A belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. Biscogniphthalide A is found in Biscogniauxia sp. Based on a literature review very few articles have been published on Biscogniphthalide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120193D          

 47 49  0  0  0  0            999 V2000
    5.2075    3.3971   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    2.0665   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.3455   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.9282   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.0493    0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5034   -0.7399   -0.3035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6119   -2.1736    0.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3333   -2.8945   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3655   -4.3074    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1763    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.9184   -0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9895   -0.2219    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    1.1115    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.7728    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.2036    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0870    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7326    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.4047   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -0.2443    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.9051   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.3121   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8604   -2.4081   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2060   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -1.0064   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.1630    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.3944   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    3.8568    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    3.9783   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.0864    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5968   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.8375   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.6572   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.0611    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.8741   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -4.4874    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -4.4854    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -5.0157   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.1116   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    1.6651    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    3.5612    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.7696    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.3846    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.7069   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.0681    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    3.0429   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -2.4995   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -3.0383    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
 25  6  1  0  0  0  0
 20 12  1  0  0  0  0
 23 19  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  6  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  6  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  6  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.2075    3.3971   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    2.0665   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.3455   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.9282   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.0493    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.7399   -0.3035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6119   -2.1736    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.8945   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3655   -4.3074    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1763    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.9184   -0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9895   -0.2219    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    1.1115    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.7728    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.2036    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0870    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7326    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.4047   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -0.2443    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.9051   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.3121   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -2.4081   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2060   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -1.0064   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.1630    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.3944   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    3.8568    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    3.9783   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.0864    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5968   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.8375   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.6572   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.0611    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.8741   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -4.4874    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -4.4854    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -5.0157   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.1116   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    1.6651    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    3.5612    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.7696    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.3846    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.7069   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.0681    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    3.0429   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -2.4995   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -3.0383    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25  6  1  0
 20 12  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  6
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
M  END


  Mrv1652306242120193D          

 47 49  0  0  0  0            999 V2000
    5.2075    3.3971   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    2.0665   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.3455   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.9282   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.0493    0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5034   -0.7399   -0.3035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6119   -2.1736    0.2330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3333   -2.8945   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3655   -4.3074    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1763    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.9184   -0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9895   -0.2219    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    1.1115    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.7728    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.2036    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0870    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7326    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.4047   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -0.2443    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.9051   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.3121   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8604   -2.4081   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2060   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -1.0064   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.1630    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.3944   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    3.8568    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    3.9783   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.0864    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5968   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.8375   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.6572   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.0611    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.8741   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -4.4874    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -4.4854    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -5.0157   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.1116   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    1.6651    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    3.5612    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.7696    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.3846    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.7069   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.0681    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    3.0429   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -2.4995   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -3.0383    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
 25  6  1  0  0  0  0
 20 12  1  0  0  0  0
 23 19  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  6  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  6  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  6  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C2=C(C(=O)OC2([H])[H])C(OC([H])([H])[H])=C1C([H])([H])[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O1)C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O7/c1-9-5-12(13-8-23-17(20)15(13)16(9)22-4)18-24-10(2)6-11(25-18)7-14(19)21-3/h5,10-11,18H,6-8H2,1-4H3/t10-,11-,18-/m1/s1

> <INCHI_KEY>
GAIFOSFDGGZWGW-PJYBLOJUSA-N

> <FORMULA>
C18H22O7

> <MOLECULAR_WEIGHT>
350.367

> <EXACT_MASS>
350.136553048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9612011673084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(2R,4R,6R)-2-(7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)-6-methyl-1,3-dioxan-4-yl]acetate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.264046494333331

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318603101092709

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006920215907264

> <JCHEM_POLAR_SURFACE_AREA>
80.29

> <JCHEM_REFRACTIVITY>
88.02899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(2R,4R,6R)-2-(7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)-6-methyl-1,3-dioxan-4-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.2075    3.3971   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    2.0665   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.3455   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.9282   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.0493    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.7399   -0.3035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6119   -2.1736    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.8945   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3655   -4.3074    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1763    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.9184   -0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9895   -0.2219    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    1.1115    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.7728    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.2036    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0870    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7326    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.4047   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -0.2443    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.9051   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.3121   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -2.4081   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2060   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -1.0064   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.1630    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.3944   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    3.8568    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    3.9783   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.0864    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5968   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.8375   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.6572   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.0611    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.8741   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -4.4874    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -4.4854    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -5.0157   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.1116   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    1.6651    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    3.5612    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.7696    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.3846    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.7069   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.0681    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    3.0429   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -2.4995   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -3.0383    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25  6  1  0
 20 12  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  6
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.207   3.397  -0.443  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.999   2.067  -0.090  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.849   1.345  -0.382  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.926   1.928  -1.010  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.789  -0.049   0.062  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.503  -0.740  -0.304  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.612  -2.174   0.233  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333  -2.894  -0.095  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.365  -4.307   0.399  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.291  -2.176   0.499  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.282  -0.918  -0.113  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.990  -0.222   0.100  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.009   1.111   0.461  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.223   1.773   0.663  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.288   3.204   1.052  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.408   1.087   0.500  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.613   1.733   0.698  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.328   2.405  -0.298  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.369  -0.244   0.139  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.160  -0.905  -0.063  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.468  -2.312  -0.437  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.860  -2.408  -0.437  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.433  -1.206  -0.101  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.672  -1.006  -0.023  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.390  -0.163   0.253  0.00  0.00           O+0
HETATM   26  H   UNK     0       5.875   3.394  -1.353  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.848   3.857   0.363  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.310   3.978  -0.653  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.986  -0.086   1.152  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.620  -0.597  -0.439  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.359  -0.838  -1.385  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.494  -2.657  -0.252  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.755  -2.061   1.332  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.222  -2.874  -1.205  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.292  -4.487   1.014  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.459  -4.485   1.045  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.387  -5.016  -0.461  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.384  -1.112  -1.210  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.092   1.665   0.593  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.235   3.561   1.217  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.629   3.770   0.144  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.928   3.385   1.924  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.945   1.707  -0.923  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.070   3.068   0.211  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.724   3.043  -0.948  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.099  -2.499  -1.480  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.994  -3.038   0.239  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29   30                                             
CONECT    6    5    7   25   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   10   34                                             
CONECT    9    8   35   36   37                                             
CONECT   10    8   11                                                       
CONECT   11   10   12   25   38                                             
CONECT   12   11   13   20                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   40   41   42                                             
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   43   44   45                                             
CONECT   19   16   20   23                                                  
CONECT   20   19   21   12                                                  
CONECT   21   20   22   46   47                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   19                                                  
CONECT   24   23                                                            
CONECT   25   11    6                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    5.2075    3.3971   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    2.0665   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    1.3455   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.9282   -1.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.0493    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.7399   -0.3035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6119   -2.1736    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.8945   -0.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3655   -4.3074    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -2.1763    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.9184   -0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9895   -0.2219    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    1.1115    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    1.7728    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.2036    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.0870    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    1.7326    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    2.4047   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -0.2443    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.9051   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.3121   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -2.4081   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2060   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -1.0064   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -0.1630    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.3944   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    3.8568    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    3.9783   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.0864    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5968   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.8375   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.6572   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.0611    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.8741   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -4.4874    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -4.4854    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -5.0157   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.1116   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    1.6651    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    3.5612    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    3.7696    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    3.3846    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    1.7069   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    3.0681    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    3.0429   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -2.4995   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945   -3.0383    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 11 25  1  0
 25  6  1  0
 20 12  1  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  6
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(2R,4R,6R)-2-(7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)-6-methyl-1,3-dioxan-4-yl]acetic acid	Generator

Chemical Formula

C₁₈H₂₂O₇

Average Mass

350.3670 Da

Monoisotopic Mass

350.13655 Da

IUPAC Name

methyl 2-[(2R,4R,6R)-2-(7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)-6-methyl-1,3-dioxan-4-yl]acetate

Traditional Name

methyl [(2R,4R,6R)-2-(7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)-6-methyl-1,3-dioxan-4-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C[C@@H](C)O[C@H](O1)C1=C2COC(=O)C2=C(OC)C(C)=C1

InChI Identifier

InChI=1S/C18H22O7/c1-9-5-12(13-8-23-17(20)15(13)16(9)22-4)18-24-10(2)6-11(25-18)7-14(19)21-3/h5,10-11,18H,6-8H2,1-4H3/t10-,11-,18-/m1/s1

InChI Key

GAIFOSFDGGZWGW-PJYBLOJUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Biscogniauxia sp.	NPAtlas	31145983

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Isobenzofuranones

Direct Parent

Phthalides

Alternative Parents

Substituents

Phthalide
Anisole
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Meta-dioxane
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.93	ALOGPS
logP	2.26	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.32	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.03 m³·mol⁻¹	ChemAxon
Polarizability	36.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027011

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683416

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Biscogniphthalide A (NP0019804)

MOL for NP0019804 (Biscogniphthalide A)

3D MOL for NP0019804 (Biscogniphthalide A)

3D SDF for NP0019804 (Biscogniphthalide A)

3D-SDF for NP0019804 (Biscogniphthalide A)

PDB for NP0019804 (Biscogniphthalide A)

3D PDB for NP0019804 (Biscogniphthalide A)

SMILES for NP0019804 (Biscogniphthalide A)

INCHI for NP0019804 (Biscogniphthalide A)

Structure for NP0019804 (Biscogniphthalide A)

3D Structure for NP0019804 (Biscogniphthalide A)