NP-MRD: Showing NP-Card for Disulochrin (NP0010996)

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Record Information

Version

2.0

Created at

2021-01-05 20:46:27 UTC

Updated at

2021-07-15 17:07:40 UTC

NP-MRD ID

NP0010996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disulochrin

Provided By

NPAtlas

Description

Disulochrin is found in Entrophospora sp. Disulochrin was first documented in 2012 (PMID: 22844162). Based on a literature review very few articles have been published on methyl 2-[3-({2,4-dihydroxy-3-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)benzoyl]-6-methylphenyl}methyl)-2,6-dihydroxy-4-methylbenzoyl]-5-hydroxy-3-methoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

 81 84  0  0  0  0            999 V2000
   -6.4178    3.3409   -2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    1.9269   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.3617   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    2.0800    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -0.0672   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -0.8354   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -2.2147   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.0152   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -2.7780   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -1.9784    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.6265    1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -4.0107    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212   -0.6343    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.2615    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    0.9370    2.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.5440    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    1.6387    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    2.4875    2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    1.9430    2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1475    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.5820    1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.0343    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.9261    0.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9960   -0.6930   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.7255   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.0647   -2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.5196   -3.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.2690   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -0.0812   -3.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.2349   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.0142   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.2328   -2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.5211   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    1.8516    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.6146   -0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    3.9651   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    2.4349    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.6870    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    2.2830    3.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.3799    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.2200    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.6063    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -2.2413    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -2.2601   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -3.6306   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.4424   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.4277    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.2490    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -1.3001    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388    3.8277   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    3.6581   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.6361   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403   -0.3964   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734   -2.5663   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -3.8410    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -4.1685    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -4.3155    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -4.5859    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    3.2792    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    2.8175    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.5605    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    1.8265    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9260    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.2650    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.8950    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -1.4255   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.2307   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.9965   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.5455   -4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    0.1073   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    4.3113   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    4.6273   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    4.1385    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    3.4616    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806    2.7209    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.1805    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -3.8635   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894   -3.8672   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001   -4.2032   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.2941    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.0098   -0.1898 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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 46  2  0  0  0  0
 46 47  1  0  0  0  0
 22 48  2  0  0  0  0
 48 49  1  0  0  0  0
 13  5  1  0  0  0  0
 48 16  1  0  0  0  0
 46 24  1  0  0  0  0
 41 33  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  6 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
 47 80  1  0  0  0  0
 49 81  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.4178    3.3409   -2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    1.9269   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.3617   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    2.0800    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -0.0672   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -0.8354   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -2.2147   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.0152   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -2.7780   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -1.9784    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.6265    1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -4.0107    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212   -0.6343    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.2615    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    0.9370    2.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.5440    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    1.6387    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    2.4875    2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    1.9430    2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1475    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.5820    1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.0343    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.9261    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.6930   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.7255   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.0647   -2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.5196   -3.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.2690   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -0.0812   -3.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.2349   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.0142   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.2328   -2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.5211   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    1.8516    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.6146   -0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    3.9651   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    2.4349    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.6870    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    2.2830    3.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.3799    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.2200    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.6063    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -2.2413    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -2.2601   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -3.6306   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.4424   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.4277    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.2490    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -1.3001    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388    3.8277   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    3.6581   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2403   -0.3964   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734   -2.5663   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -3.8410    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -4.1685    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -4.3155    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -4.5859    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    3.2792    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    2.8175    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.5605    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    1.8265    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9260    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.2650    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.8950    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -1.4255   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.2307   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.9965   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.5455   -4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    0.1073   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    4.3113   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    4.6273   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    4.1385    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    3.4616    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806    2.7209    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.1805    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -3.8635   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894   -3.8672   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001   -4.2032   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.2941    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.0098   -0.1898 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 30 46  2  0
 46 47  1  0
 22 48  2  0
 48 49  1  0
 13  5  1  0
 48 16  1  0
 46 24  1  0
 41 33  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  6 53  1  0
  8 54  1  0
  9 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 39 75  1  0
 40 76  1  0
 45 77  1  0
 45 78  1  0
 45 79  1  0
 47 80  1  0
 49 81  1  0
M  END


  Mrv1652307012121353D          

 81 84  0  0  0  0            999 V2000
   -6.4178    3.3409   -2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    1.9269   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.3617   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    2.0800    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -0.0672   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -0.8354   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -2.2147   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.0152   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -2.7780   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -1.9784    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.6265    1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -4.0107    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212   -0.6343    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.2615    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    0.9370    2.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.5440    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    1.6387    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    2.4875    2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    1.9430    2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1475    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.5820    1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.0343    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.9261    0.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9960   -0.6930   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.7255   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.0647   -2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.5196   -3.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.2690   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -0.0812   -3.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.2349   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.0142   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.2328   -2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.5211   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    1.8516    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.6146   -0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    3.9651   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    2.4349    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.6870    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    2.2830    3.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.3799    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.2200    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.6063    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -2.2413    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -2.2601   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -3.6306   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.4424   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.4277    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.2490    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -1.3001    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388    3.8277   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    3.6581   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.6361   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403   -0.3964   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734   -2.5663   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -3.8410    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -4.1685    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -4.3155    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -4.5859    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    3.2792    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    2.8175    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.5605    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    1.8265    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9260    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.2650    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.8950    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -1.4255   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.2307   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.9965   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.5455   -4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    0.1073   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    4.3113   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    4.6273   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    4.1385    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    3.4616    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806    2.7209    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.1805    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -3.8635   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894   -3.8672   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001   -4.2032   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.2941    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.0098   -0.1898 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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 46  2  0  0  0  0
 46 47  1  0  0  0  0
 22 48  2  0  0  0  0
 48 49  1  0  0  0  0
 13  5  1  0  0  0  0
 48 16  1  0  0  0  0
 46 24  1  0  0  0  0
 41 33  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  6 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 45 77  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
 47 80  1  0  0  0  0
 49 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(C(=O)C2=C(O[H])C(=C(C([H])=C2O[H])C([H])([H])[H])C([H])([H])C2=C(O[H])C(C(=O)C3=C(OC([H])([H])[H])C([H])=C(O[H])C([H])=C3C(=O)OC([H])([H])[H])=C(O[H])C([H])=C2C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O14/c1-14-7-22(38)28(32(42)26-20(34(44)48-5)9-16(36)11-24(26)46-3)30(40)18(14)13-19-15(2)8-23(39)29(31(19)41)33(43)27-21(35(45)49-6)10-17(37)12-25(27)47-4/h7-12,36-41H,13H2,1-6H3

> <INCHI_KEY>
MKZUQAXXYXEMJF-UHFFFAOYSA-N

> <FORMULA>
C35H32O14

> <MOLECULAR_WEIGHT>
676.627

> <EXACT_MASS>
676.17920571

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
67.74348257081164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[3-({2,4-dihydroxy-3-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)benzoyl]-6-methylphenyl}methyl)-2,6-dihydroxy-4-methylbenzoyl]-5-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
8.480808162999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.599463944651593

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.741418671217837

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5963680451824995

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
175.89099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[3-({2,4-dihydroxy-3-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)benzoyl]-6-methylphenyl}methyl)-2,6-dihydroxy-4-methylbenzoyl]-5-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.4178    3.3409   -2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    1.9269   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.3617   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    2.0800    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -0.0672   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -0.8354   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -2.2147   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.0152   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -2.7780   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -1.9784    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.6265    1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -4.0107    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212   -0.6343    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906    0.2615    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3149    0.9370    2.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    0.5440    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    1.6387    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102    2.4875    2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907    1.9430    2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.1475    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.5820    1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    0.0343    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -0.9261    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -0.6930   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -0.7255   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.0647   -2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.5196   -3.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -0.2690   -2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -0.0812   -3.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -0.2349   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.0142   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.2328   -2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.5211   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    1.8516    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.6146   -0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    3.9651   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    2.4349    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    1.6870    1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    2.2830    3.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.3799    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.2200    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303   -1.6063    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -2.2413    1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -2.2601   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -3.6306   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.4424   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.4277    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -0.2490    0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -1.3001    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2388    3.8277   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718    3.6581   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    3.6361   -3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403   -0.3964   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0734   -2.5663   -2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314   -3.8410    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -4.1685    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -4.3155    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -4.5859    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    3.2792    3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    2.8175    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.5605    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    1.8265    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9260    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.2650    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.8950    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -1.4255   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.2307   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.9965   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.5455   -4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512    0.1073   -4.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    4.3113   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    4.6273   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    4.1385    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    3.4616    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1806    2.7209    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.1805    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -3.8635   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894   -3.8672   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001   -4.2032   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.2941    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.0098   -0.1898 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 30 46  2  0
 46 47  1  0
 22 48  2  0
 48 49  1  0
 13  5  1  0
 48 16  1  0
 46 24  1  0
 41 33  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  6 53  1  0
  8 54  1  0
  9 55  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
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 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 39 75  1  0
 40 76  1  0
 45 77  1  0
 45 78  1  0
 45 79  1  0
 47 80  1  0
 49 81  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      -6.418   3.341  -2.018  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.545   1.927  -1.813  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.880   1.362  -0.720  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.214   2.080   0.026  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.985  -0.067  -0.477  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.738  -0.835  -1.332  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.858  -2.215  -1.104  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.615  -3.015  -1.959  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.217  -2.778  -0.019  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.455  -1.978   0.842  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.843  -2.627   1.906  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.011  -4.011   2.063  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.321  -0.634   0.639  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.591   0.262   1.481  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.315   0.937   2.332  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.168   0.544   1.531  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.710   1.639   2.225  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.610   2.487   2.859  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.391   1.943   2.324  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.403   1.147   1.716  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.000   1.582   1.901  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.800   0.034   1.010  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.176  -0.926   0.455  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.996  -0.693  -0.706  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.557  -0.726  -2.015  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.867  -1.065  -2.378  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.436  -0.520  -3.045  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.806  -0.269  -2.865  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.556  -0.081  -3.991  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.258  -0.235  -1.559  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.683   0.014  -1.384  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.476  -0.233  -2.386  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.372   0.521  -0.231  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.153   1.852   0.108  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.267   2.615  -0.667  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.009   3.965  -0.378  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.776   2.435   1.181  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.656   1.687   1.970  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.289   2.283   3.066  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.868   0.380   1.633  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.231  -0.220   0.530  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.530  -1.606   0.289  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.308  -2.241   1.005  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.920  -2.260  -0.788  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.205  -3.631  -1.048  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.396  -0.442  -0.514  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.855  -0.428   0.769  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.192  -0.249   0.926  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.556  -1.300   0.259  0.00  0.00           O+0
HETATM   50  H   UNK     0      -7.239   3.828  -1.442  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.472   3.658  -1.563  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.445   3.636  -3.059  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.240  -0.396  -2.191  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.073  -2.566  -2.742  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.331  -3.841   0.115  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.061  -4.168   2.398  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.297  -4.316   2.878  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.781  -4.586   1.146  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.317   3.279   3.373  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.045   2.817   2.869  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.997   2.561   2.442  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.442   1.827   0.932  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.576   0.926   2.570  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.889  -1.265   1.281  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.433  -1.895   0.343  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.854  -1.426  -3.465  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.555  -0.231  -2.365  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.178  -1.996  -1.856  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.063  -0.546  -4.061  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.451   0.107  -4.225  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.138   4.311  -0.971  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.881   4.627  -0.650  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.773   4.138   0.687  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.623   3.462   1.468  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.181   2.721   2.889  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.553  -0.181   2.265  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.832  -3.864  -2.046  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.289  -3.867  -0.959  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.700  -4.203  -0.233  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.670  -0.294   1.239  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.812  -2.010  -0.190  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7   53                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   54                                                       
CONECT    9    7   10   55                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   56   57   58                                             
CONECT   13   10   14    5                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   48                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   59                                                       
CONECT   19   17   20   60                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   61   62   63                                             
CONECT   22   20   23   48                                                  
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   46                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   66   67   68                                             
CONECT   27   25   28   69                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   70                                                       
CONECT   30   28   31   46                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   71   72   73                                             
CONECT   37   34   38   74                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   75                                                       
CONECT   40   38   41   76                                                  
CONECT   41   40   42   33                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   77   78   79                                             
CONECT   46   30   47   24                                                  
CONECT   47   46   80                                                       
CONECT   48   22   49   16                                                  
CONECT   49   48   81                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   45                                                            
CONECT   78   45                                                            
CONECT   79   45                                                            
CONECT   80   47                                                            
CONECT   81   49                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -6.4178    3.3409   -2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450    1.9269   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.3617   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    2.0800    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846   -0.0672   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -0.8354   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583   -2.2147   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -3.0152   -1.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -2.7780   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547   -1.9784    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[3-({2,4-dihydroxy-3-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)benzoyl]-6-methylphenyl}methyl)-2,6-dihydroxy-4-methylbenzoyl]-5-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₅H₃₂O₁₄

Average Mass

676.6270 Da

Monoisotopic Mass

676.17921 Da

IUPAC Name

methyl 2-[3-({2,4-dihydroxy-3-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)benzoyl]-6-methylphenyl}methyl)-2,6-dihydroxy-4-methylbenzoyl]-5-hydroxy-3-methoxybenzoate

Traditional Name

methyl 2-[3-({2,4-dihydroxy-3-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)benzoyl]-6-methylphenyl}methyl)-2,6-dihydroxy-4-methylbenzoyl]-5-hydroxy-3-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(O)=CC(OC)=C1C(=O)C1=C(O)C=C(C)C(CC2=C(O)C(C(=O)C3=C(OC)C=C(O)C=C3C(=O)OC)=C(O)C=C2C)=C1O

InChI Identifier

InChI=1S/C35H32O14/c1-14-7-22(38)28(32(42)26-20(34(44)48-5)9-16(36)11-24(26)46-3)30(40)18(14)13-19-15(2)8-23(39)29(31(19)41)33(43)27-21(35(45)49-6)10-17(37)12-25(27)47-4/h7-12,36-41H,13H2,1-6H3

InChI Key

MKZUQAXXYXEMJF-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
Entrophospora sp.	NPAtlas	22844162

Chemical Taxonomy

Classification

Not classified

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	4.11	ALOGPS
logP	8.48	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.74	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.89 m³·mol⁻¹	ChemAxon
Polarizability	67.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008992

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435469

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585595

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gerea AL, Branscum KM, King JB, You J, Powell DR, Miller AN, Spear JR, Cichewicz RH: Secondary metabolites produced by fungi derived from a microbial mat encountered in an iron-rich natural spring. Tetrahedron Lett. 2012 Aug 8;53(32):4202-4205. doi: 10.1016/j.tetlet.2012.05.156. Epub 2012 Jun 8. [PubMed:22844162 ]

Showing NP-Card for Disulochrin (NP0010996)

MOL for NP0010996 (Disulochrin)

3D MOL for NP0010996 (Disulochrin)

3D SDF for NP0010996 (Disulochrin)

3D-SDF for NP0010996 (Disulochrin)

PDB for NP0010996 (Disulochrin)

3D PDB for NP0010996 (Disulochrin)

SMILES for NP0010996 (Disulochrin)

INCHI for NP0010996 (Disulochrin)

Structure for NP0010996 (Disulochrin)

3D Structure for NP0010996 (Disulochrin)