NP-MRD: Showing NP-Card for (3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0147043)

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Record Information

Version

2.0

Created at

2022-09-02 02:34:08 UTC

Updated at

2022-09-02 02:34:08 UTC

NP-MRD ID

NP0147043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione

Description

Euryjanicin D belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione is found in Prosuberites laughlini. Based on a literature review very few articles have been published on Euryjanicin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204342D          

 58 62  0  0  1  0            999 V2000
    6.3285   -0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.0557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3793   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305    0.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532    1.9163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6758    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8706    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1981    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5395    2.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598    3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    4.0514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5345    4.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3266    4.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    5.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2481    6.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    6.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215    8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    6.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598    5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    5.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5333    5.5117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7958    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    4.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    3.1714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5048    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7790    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3056    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046   -0.0821    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  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
 12 13  1  0  0  0  0
  9 13  1  1  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  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 48 56  1  0  0  0  0
 56 57  2  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  4  0  0  0
M  END

     RDKit          3D

117121  0  0  0  0  0  0  0  0999 V2000
   -1.6482   -3.1740   -2.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.7694   -3.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -1.2066   -2.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3899   -1.8540   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.0690   -0.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5696   -2.1570   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -3.0011    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -2.7459    2.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -4.4316    0.5052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8900   -5.2790    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -6.6326    1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -6.4512   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -5.0328    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -4.5956   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -5.0592   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -3.6942    0.6715 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5881   -3.4099    2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -4.5932    2.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.6341   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -1.7050   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -0.9984   -1.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.1295   -0.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9656   -2.3571   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.9622   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -1.9095   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -1.5376   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782   -1.2100   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334   -1.2607    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -1.6298    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.2564    0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.9416    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    1.4388    1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.9640   -0.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5301    2.8234   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5133    2.0634   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    3.5170    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940    4.4763   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    2.8625    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    3.2293    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    4.1974    1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    2.8165   -0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2367    3.0127   -2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    4.3143   -2.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    4.8982   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    3.6680   -0.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.3748   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    4.1799   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    2.1977    0.5739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1776    2.3788    2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0390    3.3492    3.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7183   -0.1564   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -0.8952   -0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3833   -3.5828   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.1119   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -1.8612   -4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -0.1331   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -1.1387   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -2.6781   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -2.3849   -3.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.4118   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -2.9208    2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -4.7636   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919   -5.3001    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -4.8817    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782   -6.8994    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -7.4013    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -7.1452   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9195   -4.4014    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2633   -0.8212   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6945   -2.8444    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.9986   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2529   -1.4941   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6098   -1.0084    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.6705    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    1.8517    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0479    3.6335   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    2.7981   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    1.3797   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.4388   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022204342D          

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  6  7  2  0  0  0  0
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  7  9  1  0  0  0  0
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 48 56  1  0  0  0  0
 56 57  2  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0147043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H59N7O8/c1-5-26(3)35-40(55)44-30(23-28-15-9-7-10-16-28)37(52)46-32(25-51)43(58)50-22-14-20-34(50)39(54)48-36(27(4)6-2)41(56)45-31(24-29-17-11-8-12-18-29)42(57)49-21-13-19-33(49)38(53)47-35/h7-12,15-18,26-27,30-36,51H,5-6,13-14,19-25H2,1-4H3,(H,44,55)(H,45,56)(H,46,52)(H,47,53)(H,48,54)/t26-,27-,30+,31+,32+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
IKNYDQPOUFINIU-TXEVMWFESA-N

> <FORMULA>
C43H59N7O8

> <MOLECULAR_WEIGHT>
801.986

> <EXACT_MASS>
801.442511888

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
85.25823840832311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,18S,21S,24S)-3,18-dibenzyl-6,21-bis[(2R)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
5.817589350333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.722349766817352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2744409740007385

> <JCHEM_PKA_STRONGEST_BASIC>
1.79639422372048

> <JCHEM_POLAR_SURFACE_AREA>
223.79999999999998

> <JCHEM_REFRACTIVITY>
217.04340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,18S,21S,24S)-3,18-dibenzyl-6,21-bis[(2R)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.813  -1.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.353  -1.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.102  -0.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.641  -0.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.310   1.217   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.059   2.563   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.585   2.358   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.171   0.934   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.526   3.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.062   3.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.425   5.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.170   5.567   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.940   5.002   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      17.052   6.067   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.592   6.115   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.686   7.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.798   8.628   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.276   8.198   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      15.207   7.993   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      15.067   9.527   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.326  10.414   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.669  10.172   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.530  11.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.788  12.594   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.648  14.128   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.907  15.015   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.305  14.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.445  12.836   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.186  11.948   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.411   9.285   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.125  10.132   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.215  11.669   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.748   9.441   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.462  10.288   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.086   9.598   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.553  11.826   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.929  12.516   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       9.658   7.904   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.194   7.427   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.048   8.456   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.875   5.920   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.542   5.149   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.864   3.643   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.964   3.428   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       9.021   4.891   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.481   3.448   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.115   2.738   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.460   2.260   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.921   0.818   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.402   0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.862  -0.879   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.343  -1.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.364   0.056   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.904   1.498   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.422   1.752   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      10.979   2.514   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      11.771   1.193   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.022  -0.153   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   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   48   57                                                       
CONECT   57   56    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₉N₇O₈

Average Mass

801.9860 Da

Monoisotopic Mass

801.44251 Da

IUPAC Name

(3S,6S,9S,15S,18S,21S,24S)-3,18-dibenzyl-6,21-bis[(2R)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O)[C@H](C)CC

InChI Identifier

InChI=1S/C43H59N7O8/c1-5-26(3)35-40(55)44-30(23-28-15-9-7-10-16-28)37(52)46-32(25-51)43(58)50-22-14-20-34(50)39(54)48-36(27(4)6-2)41(56)45-31(24-29-17-11-8-12-18-29)42(57)49-21-13-19-33(49)38(53)47-35/h7-12,15-18,26-27,30-36,51H,5-6,13-14,19-25H2,1-4H3,(H,44,55)(H,45,56)(H,46,52)(H,47,53)(H,48,54)/t26-,27-,30+,31+,32+,33+,34+,35+,36+/m1/s1

InChI Key

IKNYDQPOUFINIU-TXEVMWFESA-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
Prosuberites laughlini	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.9	ALOGPS
logP	5.82	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	217.04 m³·mol⁻¹	ChemAxon
Polarizability	85.26 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

24666627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882533

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0147043)

MOL for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D MOL for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D SDF for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D-SDF for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

PDB for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D PDB for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

SMILES for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

INCHI for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

Structure for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D Structure for NP0147043 ((3s,6s,9s,15s,18s,21s,24s)-3,18-dibenzyl-6,21-bis[(2r)-butan-2-yl]-5,8,17,20,23-pentahydroxy-15-(hydroxymethyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)