NP-MRD: Showing NP-Card for Nephilatoxin 7 (NP0070190)

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Record Information

Version

2.0

Created at

2022-04-28 15:27:47 UTC

Updated at

2022-04-28 15:27:47 UTC

NP-MRD ID

NP0070190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nephilatoxin 7

Description

(3S)-3-{[(2S)-5-amino-1-hydroxy-2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}pentylidene]amino}-3-({5-[(3-{[4-({3-[(4-aminobutyl)amino]-1-hydroxypropylidene}amino)butyl]amino}-1-hydroxypropylidene)amino]pentyl}-C-hydroxycarbonimidoyl)propanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Nephilatoxin 7 is found in Nephila clavata. Based on a literature review very few articles have been published on (3S)-3-{[(2S)-5-amino-1-hydroxy-2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}pentylidene]amino}-3-({5-[(3-{[4-({3-[(4-aminobutyl)amino]-1-hydroxypropylidene}amino)butyl]amino}-1-hydroxypropylidene)amino]pentyl}-C-hydroxycarbonimidoyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217272D          

 55 56  0  0  1  0            999 V2000
   -2.7380    6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    7.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    6.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    5.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    5.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    4.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    6.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    5.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    4.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    6.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    5.5910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    3.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    6.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    5.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    5.8750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6512    6.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    7.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    5.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    4.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    5.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170    5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    5.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    5.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    5.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9962    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9470    4.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    5.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4226    4.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1604    5.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8490    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    5.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2754    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0132    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7018    4.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396    5.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4888    5.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1282    4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8660    5.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5546    4.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2924    4.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9810    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7188    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4074    4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1452    4.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   16.0951    4.7399    0.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322    3.8362    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3219    2.5887    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934    1.5142    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0124    1.8898    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2773    2.9419    1.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6042    3.0808    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    2.2947    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231    0.8613    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892    0.2586    0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457    0.0921   -0.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088   -1.3125   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -2.0281   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8727   -1.4346   -2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -2.1998   -2.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5949   -2.3325   -2.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916   -1.1830   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -1.5852   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.4051   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.7437   -1.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.5888   -0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.4556   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.0551    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.7004   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -1.9214   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -2.6935   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -3.2378   -1.8768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -2.5478   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -1.2809   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -3.1740   -0.9928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1303   -4.5362   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2137   -5.6217   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -5.6733    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -6.6038   -2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -2.3388   -1.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3953   -1.5236    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6548   -1.5014    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5910   -0.7015    0.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5375   -0.6987   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2123   -1.9813   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175   -2.5550   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6200   -3.7920   -0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3083    0.6369    0.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9741    1.2795    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8566    0.6555    2.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6554    2.6754    2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8580    3.5482    1.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0876    4.3934    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2907    4.9800    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8653    4.5424    2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0679    4.8363    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3400    4.1923    3.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4544    3.3127    4.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2716    3.0424    3.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9662    3.6510    2.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8742    4.3931    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3397    4.8107    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7735    3.7014   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1001    4.3904    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1971    2.1553    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7368    2.8549    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7448    0.7041    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1704    1.0519    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3987    2.2132    3.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4733    0.9452    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9886    3.6164    2.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    4.1789    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3132    3.0876   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104    2.5760    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9559    2.7176   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    0.5498   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -1.7429    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4064   -1.5367   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -3.1336   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -1.9131   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213   -0.3680   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7549   -1.4209   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761   -3.2546   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5645   -1.7779   -3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -3.0292   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -0.6468   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121   -0.4851   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -2.0528   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -2.3088   -1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.5694   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    1.1225    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.0877   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.5047    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    1.0111    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -0.9890   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    0.0225   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.6401   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -1.6396   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -1.9631   -3.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -3.4601   -2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -4.2876   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -3.2325    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -4.5178   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499   -4.8026   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682   -6.4592   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4594   -2.3590   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2647   -1.1349    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0889   -0.3066   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3431    0.0401   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0373   -1.6854   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6479   -2.7366   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3771   -2.8125    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7756   -1.8329    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8262   -4.3978   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1982   -3.5196   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563    1.2213    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206    3.1121    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3501    2.6906    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3930    4.5467   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7809    5.6681    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7670    5.5274    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2764    4.4273    4.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6851    2.8146    5.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5778    2.3371    4.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 34  1  0
 32 33  2  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 38 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 47  1  0
 55 50  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  8 69  1  0
  8 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  0
 18 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 30 97  1  1
 31 98  1  0
 31 99  1  0
 34100  1  0
 35101  1  0
 38102  1  1
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 46112  1  0
 46113  1  0
 48114  1  0
 49115  1  0
 51116  1  0
 52117  1  0
 53118  1  0
 54119  1  0
M  END


  Mrv1652304282217272D          

 55 56  0  0  1  0            999 V2000
   -2.7380    6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    7.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    6.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    5.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    5.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    4.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    5.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    6.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    5.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    4.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    6.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    5.5910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    3.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    3.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    6.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    5.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    5.8750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6512    6.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    7.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    6.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    5.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    4.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    5.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7170    5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    5.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    5.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698    5.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    5.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9962    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9470    4.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    5.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4226    4.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1604    5.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8490    4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    5.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2754    4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0132    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7018    4.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396    5.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4888    5.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1282    4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8660    5.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5546    4.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2924    4.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9810    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7188    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4074    4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1452    4.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCNCCC(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H64N10O7/c39-16-4-7-18-41-23-14-34(50)44-21-9-8-19-42-24-15-33(49)43-20-5-1-6-22-45-37(54)32(26-36(52)53)48-38(55)31(13-10-17-40)47-35(51)25-28-27-46-30-12-3-2-11-29(28)30/h2-3,11-12,27,31-32,41-42,46H,1,4-10,13-26,39-40H2,(H,43,49)(H,44,50)(H,45,54)(H,47,51)(H,48,55)(H,52,53)/t31-,32-/m0/s1

> <INCHI_KEY>
KKYYMGYNEDTWTK-ACHIHNKUSA-N

> <FORMULA>
C38H64N10O7

> <MOLECULAR_WEIGHT>
772.993

> <EXACT_MASS>
772.495944441

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.92516840079071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-5-amino-2-[2-(1H-indol-3-yl)acetamido]pentanamido]-3-[(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-5.018412581007956

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.391687077592763

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.832579951348438

> <JCHEM_PKA_STRONGEST_BASIC>
10.493307292993581

> <JCHEM_POLAR_SURFACE_AREA>
274.68999999999994

> <JCHEM_REFRACTIVITY>
210.04780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-5-amino-2-[2-(1H-indol-3-yl)acetamido]pentanamido]-3-[(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.111  12.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.014  13.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.529  12.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.142  11.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.239  10.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.723  10.792   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.549   9.006   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.027   9.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.775  10.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.603  11.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.888  10.596   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.796   9.058   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       3.265  11.285   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.551  10.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.459   8.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.082   8.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.990   6.673   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.275   5.825   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.928  11.126   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.020  12.663   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       7.213  10.278   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.590  10.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.682  12.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.059  13.193   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.151  14.730   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.345  12.345   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.876  10.119   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.784   8.581   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      11.253  10.808   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.538   9.960   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.916  10.649   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.201   9.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.578  10.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.864   9.641   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      19.241  10.331   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      20.526   9.482   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.434   7.945   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.903  10.172   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.189   9.323   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      24.566  10.013   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      25.851   9.164   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.229   9.854   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.514   9.005   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.891   9.694   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      31.177   8.846   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      32.554   9.535   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      32.646  11.073   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      33.839   8.687   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.217   9.376   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      36.502   8.528   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      37.879   9.217   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.165   8.369   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.542   9.058   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.827   8.210   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      43.204   8.899   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Value	Source
(3S)-3-{[(2S)-5-amino-1-hydroxy-2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}pentylidene]amino}-3-({5-[(3-{[4-({3-[(4-aminobutyl)amino]-1-hydroxypropylidene}amino)butyl]amino}-1-hydroxypropylidene)amino]pentyl}-C-hydroxycarbonimidoyl)propanoate	Generator

Chemical Formula

C₃₈H₆₄N₁₀O₇

Average Mass

772.9930 Da

Monoisotopic Mass

772.49594 Da

IUPAC Name

(3S)-3-[(2S)-5-amino-2-[2-(1H-indol-3-yl)acetamido]pentanamido]-3-[(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)carbamoyl]propanoic acid

Traditional Name

(3S)-3-[(2S)-5-amino-2-[2-(1H-indol-3-yl)acetamido]pentanamido]-3-[(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCNCCC(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C38H64N10O7/c39-16-4-7-18-41-23-14-34(50)44-21-9-8-19-42-24-15-33(49)43-20-5-1-6-22-45-37(54)32(26-36(52)53)48-38(55)31(13-10-17-40)47-35(51)25-28-27-46-30-12-3-2-11-29(28)30/h2-3,11-12,27,31-32,41-42,46H,1,4-10,13-26,39-40H2,(H,43,49)(H,44,50)(H,45,54)(H,47,51)(H,48,55)(H,52,53)/t31-,32-/m0/s1

InChI Key

KKYYMGYNEDTWTK-ACHIHNKUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nephila clavata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
N-acyl-amine
Fatty acyl
Benzenoid
Substituted pyrrole
Fatty amide
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
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	-0.99	ALOGPS
logP	-5	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	10.49	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	274.69 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	210.05 m³·mol⁻¹	ChemAxon
Polarizability	86.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9160792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10985592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nephilatoxin 7 (NP0070190)

MOL for NP0070190 (Nephilatoxin 7)

3D MOL for NP0070190 (Nephilatoxin 7)

3D SDF for NP0070190 (Nephilatoxin 7)

3D-SDF for NP0070190 (Nephilatoxin 7)

PDB for NP0070190 (Nephilatoxin 7)

3D PDB for NP0070190 (Nephilatoxin 7)

SMILES for NP0070190 (Nephilatoxin 7)

INCHI for NP0070190 (Nephilatoxin 7)

Structure for NP0070190 (Nephilatoxin 7)

3D Structure for NP0070190 (Nephilatoxin 7)