NP-MRD: Showing NP-Card for (2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone (NP0216676)

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Record Information

Version

2.0

Created at

2022-09-05 16:44:18 UTC

Updated at

2022-09-05 16:44:18 UTC

NP-MRD ID

NP0216676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone

Description

Dolastatin 12 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone is found in Dolabella auricularia. Based on a literature review very few articles have been published on Dolastatin 12.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218442D          

 69 70  0  0  1  0            999 V2000
   20.0052    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5783    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1973    6.1162    0.0000 O   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  1  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 67 66  1  4  0  0  0
 67 68  2  0  0  0  0
  5 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

149150  0  0  0  0  0  0  0  0999 V2000
    7.9812    0.3037    3.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878    0.1475    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.4218    1.5631 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4108    2.6268    2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    1.3995    0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5035    0.3594   -0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.4951   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.2681   -2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -1.8352   -0.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2803   -1.9045    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -2.4702   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5801   -3.5760   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -3.0107   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -2.8142   -0.2006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -3.1729    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -2.3278    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -4.6385    0.7019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5097   -5.2922   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -4.8548    1.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -4.3813    3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -5.4261    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -6.4673    2.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -5.1076    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -6.3409    1.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -4.8168   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -4.0483    2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -3.8818    3.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230   -3.1469    1.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8561   -2.3511    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -2.4198    0.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -1.4288   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.2529   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -0.3773   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1466   -0.0605   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395   -1.2172   -2.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1051   -1.4225   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7405   -2.4835   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   -3.3555   -3.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887   -3.1635   -3.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6474    1.7373    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.4137    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0866    0.7335    1.4292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2678    0.8748    2.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    2.2719    3.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -0.1116    3.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.2280    0.9504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    1.7549    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    1.2225   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.6889   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    1.7791   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    3.1312   -1.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    4.2475   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    5.3050   -1.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    4.6102   -1.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0897    5.8632   -2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    7.2001   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    7.7844   -1.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    8.1446   -2.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    3.5546   -2.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    3.0958   -3.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    3.0256   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    2.5814   -2.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    2.9081   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    3.3109   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    2.6974   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    3.2729   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    1.3629    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    0.1378    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954   -0.3532    4.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -0.6562    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -0.0754    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    1.5874    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.2814    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.3406    3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    3.2299    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.3499    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -2.4829   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -0.9676    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -2.6689    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052218442D          

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M  END
> <DATABASE_ID>
NP0216676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)N=C(O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN=C(O)[C@H](CC(C)C)N(C)C(=O)CN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62)/t30-,31-,32?,33-,35+,36-,37-,40-,41-/m0/s1

> <INCHI_KEY>
MLDFWFKDAWCBSV-POUWUDIASA-N

> <FORMULA>
C50H80N8O11

> <MOLECULAR_WEIGHT>
969.235

> <EXACT_MASS>
968.594655428

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
104.72824676950017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,8S,14S,17S,25S,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone

> <JCHEM_LOGP>
5.522275498773429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7171968390694325

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.914415063646823

> <JCHEM_PKA_STRONGEST_BASIC>
5.278563985376488

> <JCHEM_POLAR_SURFACE_AREA>
254.97

> <JCHEM_REFRACTIVITY>
259.9909

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,8S,14S,17S,25S,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.676   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.342   8.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      34.676   7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      36.009   5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      33.342   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.675   5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.341   7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.007   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      26.674   6.160   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.340   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.480   4.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.533   4.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      20.005   5.390   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.045   4.753   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      20.005  10.010   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      21.339  12.320   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      24.006  10.780   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.340   8.470   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.006  12.320   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      28.007  10.010   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      29.341  12.320   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      32.008  10.780   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      33.342  10.010   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      33.968  11.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67    5   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₀N₈O₁₁

Average Mass

969.2350 Da

Monoisotopic Mass

968.59466 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)N=C(O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN=C(O)[C@H](CC(C)C)N(C)C(=O)CN=C1O

InChI Identifier

InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62)/t30-,31-,32?,33-,35+,36-,37-,40-,41-/m0/s1

InChI Key

MLDFWFKDAWCBSV-POUWUDIASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Cyclic ketone
Secondary carboxylic acid amide
Lactone
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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

24721283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone (NP0216676)

MOL for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

3D MOL for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

3D SDF for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

3D-SDF for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

PDB for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

3D PDB for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

SMILES for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

INCHI for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

Structure for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)

3D Structure for NP0216676 ((2s,8s,14s,17s,25s,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-3,9,18,26-tetrahydroxy-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,26-tetraene-6,12,15,21,23,30-hexone)