NP-MRD: Showing NP-Card for ES 242-1 (NP0005460)

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Record Information

Version

2.0

Created at

2020-12-09 02:41:28 UTC

Updated at

2021-07-15 16:52:04 UTC

NP-MRD ID

NP0005460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ES 242-1

Provided By

NPAtlas

Description

ES 242-1 belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. ES 242-1 is found in Blackwellomyces pseudomilitaris and Verticillium. Based on a literature review very few articles have been published on ES 242-1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

 80 85  0  0  0  0            999 V2000
    1.3115   -0.6622   -5.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.4838   -4.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.3426   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.3734   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.2339   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.2756   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -0.4503   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.0591   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.0815    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.0668    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.2546    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2875    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.1499    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.1802    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -0.9728    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.0240    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.1306    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -0.0159    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    1.3253    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    2.4932    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    2.5443    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    3.7117   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    3.6697   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    3.7177   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    4.8756   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    6.0878   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.5344    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.3482    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -2.3588    0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8099   -3.1523    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -3.0042    1.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8553   -4.3708    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.3083    0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525   -3.0198   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -3.5580   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -4.2811   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -3.4254   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.0232   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.1656   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.4827    2.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5209   -0.2822    3.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2216    0.2847    5.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.4575    3.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.4182    2.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8187    0.2671   -5.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0775   -1.4708   -5.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -0.5132   -4.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    0.2353   -4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438   -0.1582   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -1.4733   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0336   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.5806    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    4.0262   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    3.5948    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    4.4961    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    4.5863   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    6.3210    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.9890   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    6.8991   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.4974    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -2.9175   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -2.1946    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.4203    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -4.8106    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.2729    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -5.0298    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -2.1992    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -4.8796   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -3.5914   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -4.9800   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.1365   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    1.5696    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.1402    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.3149    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.9264    5.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.8499    5.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5140    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1272    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.4723    3.2317 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39  3  1  0  0  0  0
 38  8  1  0  0  0  0
 44 11  1  0  0  0  0
 28 14  1  0  0  0  0
 33 15  1  0  0  0  0
 28 19  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 10 52  1  0  0  0  0
 18 53  1  0  0  0  0
 22 54  1  0  0  0  0
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    1.3115   -0.6622   -5.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.4838   -4.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.3426   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.3734   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.2339   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.2756   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -0.4503   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.0591   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.0815    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.0668    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.2546    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2875    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.1499    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.1802    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7309   -3.5914   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -4.9800   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.1365   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    1.5696    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.1402    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.3149    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.9264    5.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.8499    5.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5140    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1272    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.4723    3.2317 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 13 38  1  0
 38 39  2  0
 12 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 39  3  1  0
 38  8  1  0
 44 11  1  0
 28 14  1  0
 33 15  1  0
 28 19  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 10 52  1  0
 18 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  1
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  1
 36 69  1  0
 36 70  1  0
 36 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  1
 42 76  1  0
 42 77  1  0
 42 78  1  0
 44 79  1  0
 44 80  1  0
M  END


  Mrv1652307012118023D          

 80 85  0  0  0  0            999 V2000
    1.3115   -0.6622   -5.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.4838   -4.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.3426   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.3734   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.2339   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.2756   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -0.4503   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.0591   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.0815    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.0668    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.2546    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2875    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.1499    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.1802    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -0.9728    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.0240    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.1306    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -0.0159    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    1.3253    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    2.4932    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    2.5443    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    3.7117   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    3.6697   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    3.7177   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    4.8756   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    6.0878   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.5344    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.3482    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -2.3588    0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8099   -3.1523    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -3.0042    1.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8553   -4.3708    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.3083    0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525   -3.0198   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -3.5580   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -4.2811   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -3.4254   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.0232   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.1656   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.4827    2.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5209   -0.2822    3.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2216    0.2847    5.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.4575    3.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.4182    2.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8187    0.2671   -5.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -1.0117   -6.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.4708   -5.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -0.5132   -4.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    0.2353   -4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438   -0.1582   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -1.4733   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0336   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.5806    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    4.0262   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    3.5948    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    4.4961    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    4.5863   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    6.3210    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.9890   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    6.8991   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.4974    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -2.9175   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -2.1946    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.4203    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -4.8106    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.2729    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -5.0298    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -2.1992    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -4.8796   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -3.5914   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -4.9800   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.1365   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    1.5696    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.1402    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.3149    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.9264    5.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.8499    5.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5140    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1272    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.4723    3.2317 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39  3  1  0  0  0  0
 38  8  1  0  0  0  0
 44 11  1  0  0  0  0
 28 14  1  0  0  0  0
 33 15  1  0  0  0  0
 28 19  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 10 52  1  0  0  0  0
 18 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  1  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  1  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  1  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 44 79  1  0  0  0  0
 44 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C3=C([H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C13)C1=C3C(=C(O[H])C4=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C14)C([H])([H])O[C@@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O10/c1-15-8-20-23(13-42-15)32(36)28-21(9-18(38-4)11-25(28)40-6)27(20)30-22-10-19(39-5)12-26(41-7)29(22)33(37)24-14-43-16(2)34(31(24)30)44-17(3)35/h9-12,15-16,34,36-37H,8,13-14H2,1-7H3/t15-,16-,34+/m0/s1

> <INCHI_KEY>
ITZYZLTWHDMFBJ-UHFFFAOYSA-N

> <FORMULA>
C34H36O10

> <MOLECULAR_WEIGHT>
604.652

> <EXACT_MASS>
604.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.74313676882866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-10-hydroxy-5-[(3S)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.548218783333333

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.692617651127156

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005975807309808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7305910093936645

> <JCHEM_POLAR_SURFACE_AREA>
122.14000000000003

> <JCHEM_REFRACTIVITY>
162.85920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-10-hydroxy-5-[(3S)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    1.3115   -0.6622   -5.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.4838   -4.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.3426   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.3734   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.2339   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.2756   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -0.4503   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.0591   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.0815    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.0668    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.2546    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2875    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.1499    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.1802    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -0.9728    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.0240    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.1306    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -0.0159    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    1.3253    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    2.4932    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    2.5443    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    3.7117   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    3.6697   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    3.7177   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    4.8756   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    6.0878   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.5344    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.3482    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -2.3588    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -3.1523    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -3.0042    1.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8553   -4.3708    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.3083    0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525   -3.0198   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -3.5580   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -4.2811   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -3.4254   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.0232   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.1656   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.4827    2.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.2822    3.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2216    0.2847    5.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.4575    3.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    0.4182    2.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.2671   -5.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -1.0117   -6.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -1.4708   -5.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -0.5132   -4.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    0.2353   -4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438   -0.1582   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -1.4733   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0336   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.5806    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    4.0262   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    3.5948    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    4.4961    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    4.5863   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    6.3210    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.9890   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    6.8991   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.4974    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -2.9175   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -2.1946    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.4203    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -4.8106    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.2729    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -5.0298    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -2.1992    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -4.8796   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -3.5914   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -4.9800   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.1365   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    1.5696    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.1402    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.3149    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.9264    5.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.8499    5.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5140    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1272    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.4723    3.2317 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 13 38  1  0
 38 39  2  0
 12 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 39  3  1  0
 38  8  1  0
 44 11  1  0
 28 14  1  0
 33 15  1  0
 28 19  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 10 52  1  0
 18 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  1
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  1
 36 69  1  0
 36 70  1  0
 36 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 41 75  1  1
 42 76  1  0
 42 77  1  0
 42 78  1  0
 44 79  1  0
 44 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.312  -0.662  -5.547  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.612  -0.484  -4.332  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.359  -0.343  -3.153  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.727  -0.373  -3.153  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.487  -0.234  -1.984  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.866  -0.276  -2.063  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.582  -0.450  -3.248  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.832  -0.059  -0.788  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.551   0.082   0.382  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.901   0.067   0.499  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.813   0.255   1.551  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.439   0.288   1.566  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.732   0.150   0.420  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.712   0.180   0.402  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.418  -0.973   0.551  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.784  -1.024   0.546  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.543   0.131   0.383  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.878  -0.016   0.391  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.833   1.325   0.229  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.533   2.493   0.066  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.906   2.544   0.047  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.649   3.712  -0.117  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.788   3.670  -0.086  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.427   3.718  -0.080  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.687   4.876  -0.229  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.359   6.088  -0.398  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.726   2.534   0.086  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.437   1.348   0.239  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.413  -2.359   0.719  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.810  -3.152   1.649  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.475  -3.004   1.835  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.855  -4.371   2.084  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.731  -2.308   0.737  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.953  -3.020  -0.458  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.025  -3.558  -1.252  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.415  -4.281  -2.488  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.214  -3.425  -0.918  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.428  -0.023  -0.756  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.748  -0.166  -1.934  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.790   0.483   2.906  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.521  -0.282   3.958  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.222   0.285   5.351  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.862  -0.458   3.753  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.471   0.418   2.891  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.819   0.267  -5.848  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.580  -1.012  -6.322  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.078  -1.471  -5.484  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.245  -0.513  -4.110  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.227   0.235  -4.065  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.644  -0.158  -3.066  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.493  -1.473  -3.624  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.618  -0.034  -0.130  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.616   0.581   0.304  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.576   4.026  -1.177  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.698   3.595   0.205  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.219   4.496   0.572  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.339   4.586  -0.214  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.878   6.321   0.569  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.173   5.989  -1.150  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.668   6.899  -0.699  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.342   2.497   0.100  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.460  -2.918  -0.246  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.482  -2.195   1.013  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.326  -2.420   2.791  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.324  -4.811   2.993  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.259  -4.273   2.231  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.078  -5.030   1.221  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.312  -2.199   1.018  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.329  -4.880  -2.212  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.731  -3.591  -3.285  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.378  -4.980  -2.763  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.334  -0.137  -1.898  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.806   1.570   3.176  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.260   0.140   2.779  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.061  -1.315   3.981  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.341   0.926   5.248  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.112   0.850   5.721  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.042  -0.514   6.088  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.525   0.127   2.790  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.447   1.472   3.232  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   49   50   51                                             
CONECT    8    5    9   38                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   52                                                       
CONECT   11    9   12   44                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   53                                                       
CONECT   19   17   20   28                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   54   55   56                                             
CONECT   23   20   24   57                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   58   59   60                                             
CONECT   27   24   28   61                                                  
CONECT   28   27   14   19                                                  
CONECT   29   16   30   62   63                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   64                                             
CONECT   32   31   65   66   67                                             
CONECT   33   31   34   15   68                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   69   70   71                                             
CONECT   37   35                                                            
CONECT   38   13   39    8                                                  
CONECT   39   38    3   72                                                  
CONECT   40   12   41   73   74                                             
CONECT   41   40   42   43   75                                             
CONECT   42   41   76   77   78                                             
CONECT   43   41   44                                                       
CONECT   44   43   11   79   80                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52   10                                                            
CONECT   53   18                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   42                                                            
CONECT   78   42                                                            
CONECT   79   44                                                            
CONECT   80   44                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
    1.3115   -0.6622   -5.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.4838   -4.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.3426   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.3734   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -0.2339   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.2756   -2.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -0.4503   -3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.0591   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    0.0815    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.0668    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.2546    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.2875    1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.1499    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.1802    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -0.9728    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -1.0240    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    0.1306    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8778   -0.0159    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    1.3253    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    2.4932    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    2.5443    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    3.7117   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    3.6697   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    3.7177   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    4.8756   -0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    6.0878   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    2.5344    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    1.3482    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -2.3588    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -3.1523    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -3.0042    1.8355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8553   -4.3708    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.3083    0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525   -3.0198   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -3.5580   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -4.2811   -2.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -3.4254   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.0232   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.1656   -1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.4827    2.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -0.2822    3.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2216    0.2847    5.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4706    0.4182    2.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    0.2671   -5.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2270    0.2353   -4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6438   -0.1582   -3.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -1.4733   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.0336   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.5806    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    4.0262   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    3.5948    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    4.4961    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    4.5863   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    6.3210    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    5.9890   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    6.8991   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.4974    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -2.9175   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -2.1946    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -2.4203    2.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -4.8106    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -4.2729    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -5.0298    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -2.1992    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -4.8796   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -3.5914   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -4.9800   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.1365   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    1.5696    3.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.1402    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.3149    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.9264    5.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.8499    5.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5247    0.1272    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.4723    3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10-Hydroxy-5-{10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl}-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetic acid	Generator

Chemical Formula

C₃₄H₃₆O₁₀

Average Mass

604.6520 Da

Monoisotopic Mass

604.23085 Da

IUPAC Name

(3S,4S)-10-hydroxy-5-[(3S)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

Traditional Name

(3S,4S)-10-hydroxy-5-[(3S)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-5-yl]-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(O)=C3COC(C)CC3=C(C2=C1)C1=C2C(OC(C)=O)C(C)OCC2=C(O)C2=C(OC)C=C(OC)C=C12

InChI Identifier

InChI=1S/C34H36O10/c1-15-8-20-23(13-42-15)32(36)28-21(9-18(38-4)11-25(28)40-6)27(20)30-22-10-19(39-5)12-26(41-7)29(22)33(37)24-14-43-16(2)34(31(24)30)44-17(3)35/h9-12,15-16,34,36-37H,8,13-14H2,1-7H3

InChI Key

ITZYZLTWHDMFBJ-UHFFFAOYSA-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
Blackwellomyces pseudomilitaris	LOTUS Database	35616633
Verticillium	NPAtlas	1532171

Species Where Detected

Species Name	Source	Reference
Verticillium sp. SPC-15898	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Arylnaphthalene lignans

Sub Class

Not Available

Direct Parent

Arylnaphthalene lignans

Alternative Parents

Substituents

Arylnaphthalene lignan skeleton
Biphenol
Naphthopyran
1-naphthol
Benzopyran
Isochromane
Naphthalene
2-benzopyran
Anisole
Alkyl aryl ether
Benzenoid
Pyran
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	4.46	ALOGPS
logP	4.55	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.86 m³·mol⁻¹	ChemAxon
Polarizability	64.74 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008098

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017219

Chemspider ID

116587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131976

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for ES 242-1 (NP0005460)

MOL for NP0005460 (ES 242-1)

3D MOL for NP0005460 (ES 242-1)

3D SDF for NP0005460 (ES 242-1)

3D-SDF for NP0005460 (ES 242-1)

PDB for NP0005460 (ES 242-1)

3D PDB for NP0005460 (ES 242-1)

SMILES for NP0005460 (ES 242-1)

INCHI for NP0005460 (ES 242-1)

Structure for NP0005460 (ES 242-1)

3D Structure for NP0005460 (ES 242-1)