NP-MRD: Showing NP-Card for Bisquinone (NP0026552)

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Record Information

Version

2.0

Created at

2021-06-19 18:24:12 UTC

Updated at

2021-06-29 23:52:09 UTC

NP-MRD ID

NP0026552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bisquinone

Provided By

JEOL Database JEOL Logo

Description

Bisquinone is found in Neopetrosia sp. Bisquinone was first documented in 2003 (Oku, N., et al.). Based on a literature review very few articles have been published on (Z)-2-Methyl-2-butenoic acid [(5S,6S,7S,9R,14aS,15R)-6,7,9,10,13,14,14a,15-octahydro-5,7-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-epimino-5H-isoquino[3,2-b][3]benzazocine-9-yl]methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120243D          

 76 80  0  0  0  0            999 V2000
    2.2206    1.1702    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.1885   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.2460   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.4223   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.0498   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.6260    0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.4651   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.6436   -2.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6796   -2.3026   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8424   -2.3198   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.2853    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.0462   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2981   -1.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5833    1.0479   -2.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4486    2.0600   -2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    2.0994   -3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.0500   -3.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    3.0972   -4.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.9238   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    4.7953   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    3.9119   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    4.7613    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    4.2703    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    3.0349   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    3.0924   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.1863   -4.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5918    2.0013   -5.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1924   -4.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3211   -1.1518   -3.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759   -2.0861   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -1.0046   -2.3442 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9469    0.6953   -3.8117 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5827    1.7964   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.3061    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -0.3561    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.4867    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.3863    4.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -3.5457    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -4.6475    2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -5.0725    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -3.5806    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -4.6146   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.4918    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.8979    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    2.1718    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    2.0921   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.4327   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5129   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.3218   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -3.4085   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -3.0488   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.1061   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3384    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.7033   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.9512   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.4384   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    5.4908   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    5.3925   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    4.1840   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    4.5057    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    3.1975    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    4.7937    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    0.6252   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    2.5154   -5.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.0524   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -1.5485   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.5507   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    2.6957   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.4800   -5.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    2.0756   -4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.2665    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -2.2766    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.5178    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -5.7499    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -5.6313    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -4.2249    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 24  1  0  0  0  0
 13 31  1  0  0  0  0
 34 35  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11 34  1  0  0  0  0
  8  7  1  0  0  0  0
 11 10  2  0  0  0  0
  7  5  1  0  0  0  0
 26 27  1  0  0  0  0
  5  6  2  0  0  0  0
 36 38  2  0  0  0  0
  5  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  2  2  0  0  0  0
 31 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 28  1  0  0  0  0
 21 22  1  0  0  0  0
 28 32  1  0  0  0  0
 24 25  2  0  0  0  0
 32 14  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 28 26  1  0  0  0  0
 22 23  1  0  0  0  0
 26 16  1  0  0  0  0
 36 37  1  0  0  0  0
 15 16  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 34  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 28 65  1  6  0  0  0
 10  9  1  0  0  0  0
 13 55  1  1  0  0  0
  9 31  1  0  0  0  0
 14 56  1  1  0  0  0
 13 12  1  0  0  0  0
 29 30  1  0  0  0  0
 15 24  1  0  0  0  0
 32 33  1  0  0  0  0
 26 63  1  6  0  0  0
 27 64  1  0  0  0  0
  9 52  1  6  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 29 66  1  6  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 30 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    2.2206    1.1702    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.1885   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.2460   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.4223   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.0498   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.6260    0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.4651   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.6436   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.3026   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8424   -2.3198   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.2853    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.0462   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2981   -1.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5833    1.0479   -2.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4486    2.0600   -2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    2.0994   -3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.0500   -3.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    3.0972   -4.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.9238   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    4.7953   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    3.9119   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    4.7613    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    4.2703    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    3.0349   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    3.0924   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.1863   -4.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5918    2.0013   -5.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1924   -4.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3211   -1.1518   -3.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759   -2.0861   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -1.0046   -2.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.6953   -3.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    1.7964   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.3061    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -0.3561    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.4867    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.3863    4.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -3.5457    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -4.6475    2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -5.0725    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -3.5806    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -4.6146   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.4918    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.8979    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    2.1718    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    2.0921   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.4327   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5129   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.3218   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -3.4085   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -3.0488   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.1061   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3384    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.7033   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.9512   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.4384   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    5.4908   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    5.3925   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    4.1840   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    4.5057    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    3.1975    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    4.7937    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    0.6252   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    2.5154   -5.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.0524   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -1.5485   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.5507   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    2.6957   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.4800   -5.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    2.0756   -4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.2665    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -2.2766    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.5178    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -5.7499    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -5.6313    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -4.2249    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 19  1  0
 19 21  2  0
 21 24  1  0
 13 31  1  0
 34 35  2  0
 38 41  1  0
 41 42  2  0
 41 10  1  0
  9  8  1  0
 11 34  1  0
  8  7  1  0
 11 10  2  0
  7  5  1  0
 26 27  1  0
  5  6  2  0
 36 38  2  0
  5  3  1  0
 13 14  1  0
  3  2  2  0
 31 29  1  0
  3  4  1  0
 29 28  1  0
 21 22  1  0
 28 32  1  0
 24 25  2  0
 32 14  1  0
 17 18  2  0
 14 15  1  0
 19 20  1  0
 28 26  1  0
 22 23  1  0
 26 16  1  0
 36 37  1  0
 15 16  2  0
 38 39  1  0
 39 40  1  0
 36 34  1  0
  2  1  1  0
 11 12  1  0
 28 65  1  6
 10  9  1  0
 13 55  1  1
  9 31  1  0
 14 56  1  1
 13 12  1  0
 29 30  1  0
 15 24  1  0
 32 33  1  0
 26 63  1  6
 27 64  1  0
  9 52  1  6
 12 53  1  0
 12 54  1  0
 29 66  1  6
  8 50  1  0
  8 51  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 30 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
M  END


  Mrv1652306192120243D          

 76 80  0  0  0  0            999 V2000
    2.2206    1.1702    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.1885   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.2460   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.4223   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.0498   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.6260    0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.4651   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.6436   -2.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6796   -2.3026   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8424   -2.3198   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.2853    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.0462   -0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2981   -1.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5833    1.0479   -2.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4486    2.0600   -2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    2.0994   -3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.0500   -3.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    3.0972   -4.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.9238   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    4.7953   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    3.9119   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    4.7613    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    4.2703    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    3.0349   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    3.0924   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.1863   -4.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5918    2.0013   -5.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1924   -4.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3211   -1.1518   -3.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759   -2.0861   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -1.0046   -2.3442 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9469    0.6953   -3.8117 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5827    1.7964   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.3061    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -0.3561    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.4867    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.3863    4.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -3.5457    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -4.6475    2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -5.0725    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -3.5806    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -4.6146   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.4918    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.8979    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    2.1718    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    2.0921   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.4327   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5129   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.3218   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -3.4085   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -3.0488   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.1061   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3384    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.7033   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.9512   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.4384   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    5.4908   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    5.3925   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    4.1840   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    4.5057    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    3.1975    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    4.7937    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    0.6252   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    2.5154   -5.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.0524   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -1.5485   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.5507   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    2.6957   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.4800   -5.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    2.0756   -4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.2665    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -2.2766    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.5178    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -5.7499    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -5.6313    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -4.2249    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 24  1  0  0  0  0
 13 31  1  0  0  0  0
 34 35  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11 34  1  0  0  0  0
  8  7  1  0  0  0  0
 11 10  2  0  0  0  0
  7  5  1  0  0  0  0
 26 27  1  0  0  0  0
  5  6  2  0  0  0  0
 36 38  2  0  0  0  0
  5  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  2  2  0  0  0  0
 31 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 28  1  0  0  0  0
 21 22  1  0  0  0  0
 28 32  1  0  0  0  0
 24 25  2  0  0  0  0
 32 14  1  0  0  0  0
 17 18  2  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 28 26  1  0  0  0  0
 22 23  1  0  0  0  0
 26 16  1  0  0  0  0
 36 37  1  0  0  0  0
 15 16  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 34  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 28 65  1  6  0  0  0
 10  9  1  0  0  0  0
 13 55  1  1  0  0  0
  9 31  1  0  0  0  0
 14 56  1  1  0  0  0
 13 12  1  0  0  0  0
 29 30  1  0  0  0  0
 15 24  1  0  0  0  0
 32 33  1  0  0  0  0
 26 63  1  6  0  0  0
 27 64  1  0  0  0  0
  9 52  1  6  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 29 66  1  6  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 30 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])N2[C@]([H])(C3=C(C(=O)C(=C(OC([H])([H])[H])C3=O)C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C1=C2C(=O)C(OC([H])([H])[H])=C(C1=O)C([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O10/c1-8-11(2)30(39)42-10-16-17-14(22(33)12(3)27(40-6)25(17)36)9-15-20-18-19(23(34)13(4)28(41-7)26(18)37)24(35)21(31(20)5)29(38)32(15)16/h8,15-16,20-21,24,29,35,38H,9-10H2,1-7H3/b11-8-/t15-,16-,20-,21-,24-,29-/m0/s1

> <INCHI_KEY>
GFGZFJDQSDGXBY-IGJCFTIESA-N

> <FORMULA>
C30H34N2O10

> <MOLECULAR_WEIGHT>
582.606

> <EXACT_MASS>
582.221345303

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.27783356079034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,10R,12S,13S,14S)-12,14-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.6543884913333327

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.775722100598635

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800278983377318

> <JCHEM_PKA_STRONGEST_BASIC>
3.7054281470956605

> <JCHEM_POLAR_SURFACE_AREA>
159.98

> <JCHEM_REFRACTIVITY>
152.27949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,10R,12S,13S,14S)-12,14-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    2.2206    1.1702    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.1885   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.2460   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.4223   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.0498   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.6260    0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.4651   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.6436   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.3026   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8424   -2.3198   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.2853    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.0462   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2981   -1.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5833    1.0479   -2.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4486    2.0600   -2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    2.0994   -3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.0500   -3.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    3.0972   -4.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.9238   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    4.7953   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    3.9119   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    4.7613    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    4.2703    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    3.0349   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    3.0924   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.1863   -4.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5918    2.0013   -5.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1924   -4.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3211   -1.1518   -3.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759   -2.0861   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -1.0046   -2.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.6953   -3.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    1.7964   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.3061    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -0.3561    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.4867    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.3863    4.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -3.5457    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -4.6475    2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -5.0725    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -3.5806    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -4.6146   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.4918    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.8979    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    2.1718    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    2.0921   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.4327   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5129   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.3218   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -3.4085   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -3.0488   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.1061   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3384    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.7033   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.9512   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.4384   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    5.4908   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    5.3925   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    4.1840   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    4.5057    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    3.1975    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    4.7937    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    0.6252   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    2.5154   -5.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.0524   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -1.5485   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.5507   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    2.6957   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.4800   -5.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    2.0756   -4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.2665    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -2.2766    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.5178    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -5.7499    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -5.6313    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -4.2249    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 19  1  0
 19 21  2  0
 21 24  1  0
 13 31  1  0
 34 35  2  0
 38 41  1  0
 41 42  2  0
 41 10  1  0
  9  8  1  0
 11 34  1  0
  8  7  1  0
 11 10  2  0
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  5  6  2  0
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 13 14  1  0
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 31 29  1  0
  3  4  1  0
 29 28  1  0
 21 22  1  0
 28 32  1  0
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 32 14  1  0
 17 18  2  0
 14 15  1  0
 19 20  1  0
 28 26  1  0
 22 23  1  0
 26 16  1  0
 36 37  1  0
 15 16  2  0
 38 39  1  0
 39 40  1  0
 36 34  1  0
  2  1  1  0
 11 12  1  0
 28 65  1  6
 10  9  1  0
 13 55  1  1
  9 31  1  0
 14 56  1  1
 13 12  1  0
 29 30  1  0
 15 24  1  0
 32 33  1  0
 26 63  1  6
 27 64  1  0
  9 52  1  6
 12 53  1  0
 12 54  1  0
 29 66  1  6
  8 50  1  0
  8 51  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 20 57  1  0
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 23 62  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
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 40 75  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
 30 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.221   1.170   1.087  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.893   1.188  -0.250  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.854   0.246  -1.212  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.568   0.422  -2.522  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.146  -1.050  -1.005  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.043  -1.626   0.066  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.629  -1.465  -2.186  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.790  -2.644  -2.136  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.680  -2.303  -1.712  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.842  -2.320  -0.201  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.323  -1.285   0.501  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.818  -0.046  -0.182  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.180  -0.298  -1.662  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.583   1.048  -2.406  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.449   2.060  -2.349  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.491   2.099  -3.287  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.633   3.050  -3.188  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.478   3.097  -4.077  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.713   3.924  -1.991  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.934   4.795  -1.927  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.253   3.912  -1.057  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.135   4.761   0.038  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.653   4.270   1.272  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.458   3.035  -1.234  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.429   3.092  -0.487  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.507   1.186  -4.485  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.592   2.001  -5.663  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.709   0.192  -4.493  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.321  -1.152  -3.786  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.376  -2.086  -4.004  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.065  -1.005  -2.344  0.00  0.00           N+0
HETATM   32  N   UNK     0      -2.947   0.695  -3.812  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.583   1.796  -4.532  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.377  -1.306   1.980  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.840  -0.356   2.603  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.818  -2.487   2.683  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.791  -2.386   4.180  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.369  -3.546   1.992  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.136  -4.648   2.672  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.406  -5.072   2.180  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.485  -3.581   0.499  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.315  -4.615  -0.140  0.00  0.00           O+0
HETATM   43  H   UNK     0       1.366   0.492   1.131  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.938   0.898   1.866  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.841   2.172   1.312  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.472   2.092  -0.439  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.223  -0.433  -2.719  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.852   0.513  -3.345  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.193   1.322  -2.529  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.272  -3.409  -1.519  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.786  -3.049  -3.155  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.334  -3.106  -2.077  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.712   0.338   0.325  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.027   0.703  -0.080  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.067  -0.951  -1.679  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.486   1.438  -1.921  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.950   5.491  -2.773  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.985   5.393  -1.011  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.842   4.184  -1.964  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.717   4.506   1.359  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.472   3.197   1.398  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.134   4.794   2.081  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.433   0.625  -4.549  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.242   2.515  -5.697  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.980  -0.052  -5.529  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.436  -1.549  -4.293  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.192  -1.551  -3.961  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.965   2.696  -4.609  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.851   1.480  -5.546  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.519   2.076  -4.036  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.350  -3.267   4.658  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.808  -2.277   4.573  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.202  -1.518   4.494  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.285  -5.750   1.330  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.902  -5.631   2.979  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.047  -4.225   1.913  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   47   48   49                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   50   51                                             
CONECT    9    8   10   31   52                                             
CONECT   10   41   11    9                                                  
CONECT   11   34   10   12                                                  
CONECT   12   11   13   53   54                                             
CONECT   13   31   14   55   12                                             
CONECT   14   13   32   15   56                                             
CONECT   15   14   16   24                                                  
CONECT   16   17   26   15                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   21   20                                                  
CONECT   20   19   57   58   59                                             
CONECT   21   19   24   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   60   61   62                                             
CONECT   24   21   25   15                                                  
CONECT   25   24                                                            
CONECT   26   27   28   16   63                                             
CONECT   27   26   64                                                       
CONECT   28   29   32   26   65                                             
CONECT   29   31   28   30   66                                             
CONECT   30   29   67                                                       
CONECT   31   13   29    9                                                  
CONECT   32   28   14   33                                                  
CONECT   33   32   68   69   70                                             
CONECT   34   35   11   36                                                  
CONECT   35   34                                                            
CONECT   36   38   37   34                                                  
CONECT   37   36   71   72   73                                             
CONECT   38   41   36   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   74   75   76                                             
CONECT   41   38   42   10                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    2.2206    1.1702    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.1885   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    0.2460   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.4223   -2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.0498   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.6260    0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -1.4651   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -2.6436   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.3026   -1.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8424   -2.3198   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -1.2853    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.0462   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2981   -1.6621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5833    1.0479   -2.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4486    2.0600   -2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    2.0994   -3.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.0500   -3.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    3.0972   -4.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    3.9238   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    4.7953   -1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    3.9119   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    4.7613    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    4.2703    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    3.0349   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    3.0924   -0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.1863   -4.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5918    2.0013   -5.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.1924   -4.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3211   -1.1518   -3.7862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3759   -2.0861   -4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -1.0046   -2.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.6953   -3.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    1.7964   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -1.3061    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -0.3561    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -2.4867    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -2.3863    4.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -3.5457    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -4.6475    2.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -5.0725    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -3.5806    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -4.6146   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.4918    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.8979    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    2.1718    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    2.0921   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.4327   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5129   -3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    1.3218   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -3.4085   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -3.0488   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.1061   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    0.3384    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    0.7033   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.9512   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.4384   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    5.4908   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    5.3925   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    4.1840   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    4.5057    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    3.1975    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    4.7937    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    0.6252   -4.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    2.5154   -5.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.0524   -5.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -1.5485   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.5507   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    2.6957   -4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    1.4800   -5.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190    2.0756   -4.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -3.2665    4.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -2.2766    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.5178    4.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -5.7499    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -5.6313    2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -4.2249    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 19  1  0
 19 21  2  0
 21 24  1  0
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  9  8  1  0
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 33 70  1  0
M  END

View in JSmol

Synonyms

Value	Source
(Z)-2-Methyl-2-butenoate [(5S,6S,7S,9R,14as,15R)-6,7,9,10,13,14,14a,15-octahydro-5,7-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-epimino-5H-isoquino[3,2-b][3]benzazocine-9-yl]methyl ester	Generator

Chemical Formula

C₃₀H₃₄N₂O₁₀

Average Mass

582.6060 Da

Monoisotopic Mass

582.22135 Da

IUPAC Name

[(1R,2S,10R,12S,13S,14S)-12,14-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])N2[C@]([H])(C3=C(C(=O)C(=C(OC([H])([H])[H])C3=O)C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C1=C2C(=O)C(OC([H])([H])[H])=C(C1=O)C([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C30H34N2O10/c1-8-11(2)30(39)42-10-16-17-14(22(33)12(3)27(40-6)25(17)36)9-15-20-18-19(23(34)13(4)28(41-7)26(18)37)24(35)21(31(20)5)29(38)32(15)16/h8,15-16,20-21,24,29,35,38H,9-10H2,1-7H3/b11-8-/t15-,16-,20-,21-,24-,29-/m0/s1

InChI Key

GFGZFJDQSDGXBY-IGJCFTIESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Neopetrosia sp.	JEOL database	Oku, N., et al, J. Nat. Prod. 66, 1136 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
Fatty acid ester
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Fatty acyl
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Ketone
Carboxylic acid ester
Hemiaminal
Azacycle
Alkanolamine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.89	ALOGPS
logP	1.65	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	3.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	159.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.28 m³·mol⁻¹	ChemAxon
Polarizability	57.28 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101751562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Oku, N., et al. (2003). Oku, N., et al, J. Nat. Prod. 66, 1136 (2003). J. Nat. Prod..

Showing NP-Card for Bisquinone (NP0026552)

MOL for NP0026552 (Bisquinone)

3D MOL for NP0026552 (Bisquinone)

3D SDF for NP0026552 (Bisquinone)

3D-SDF for NP0026552 (Bisquinone)

PDB for NP0026552 (Bisquinone)

3D PDB for NP0026552 (Bisquinone)

SMILES for NP0026552 (Bisquinone)

INCHI for NP0026552 (Bisquinone)

Structure for NP0026552 (Bisquinone)

3D Structure for NP0026552 (Bisquinone)