NP-MRD: Showing NP-Card for 2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid (NP0285223)

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Record Information

Version

2.0

Created at

2022-09-09 13:17:51 UTC

Updated at

2022-09-09 13:17:51 UTC

NP-MRD ID

NP0285223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid

Description

2-{[Hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. 2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid is found in Aspergillus niveus. Based on a literature review very few articles have been published on 2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215172D          

 55 60  0  0  0  0            999 V2000
    1.2979   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    4.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    5.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    4.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    5.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    6.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    7.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    8.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    8.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    9.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   10.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    9.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    9.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    9.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    8.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 49  1  0  0  0  0
 44 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 55  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -6.4114   -1.8804   -2.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -0.9094   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    0.2238   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089    1.1093   -1.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4932    2.2115   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    3.4382   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498    4.4924    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    3.8992   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    4.7025    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    4.6211   -0.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7780    5.2777    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    3.2954   -0.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5010    3.5541   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    2.3452    0.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5292    1.9836    1.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    1.2008    2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.7887    3.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.0390    4.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -0.3104    4.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    0.0921    3.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.8598    2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    1.2348    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    0.8330    2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    1.8902    0.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    2.3394   -0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6671    2.8486   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    1.4311   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    1.9295   -1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    0.2057   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -0.6339   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -1.3652    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979   -2.2680    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287   -3.1075    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6910   -3.8090    1.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0065   -3.4851   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235   -3.9186   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1334   -3.4039   -2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2183   -2.4622   -2.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989   -2.0226   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0900   -2.5348   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.0550    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.0499    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445    1.7734    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    0.2715   -0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8582   -0.3095    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549    0.4297    1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -1.5325    1.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -1.9557    0.1654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4157   -3.4144   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -4.1515   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291   -4.0021    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -5.6537   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915   -0.9738   -0.8672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9919   -1.0792   -2.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4525   -2.1076   -3.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816   -1.3414   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450   -2.2274   -3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6413   -2.6719   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9437    0.4521   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    1.5725   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508    2.0221    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    5.2049    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566    4.9869   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640    3.9736    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    4.6196   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    3.1103   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    4.4586    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    5.8007   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    5.2534   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    5.3743    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.8369   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.1303   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    2.7010    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    2.3413    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    1.0339    2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.2812    4.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.8956    5.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.2063    4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    1.5626    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    3.2414    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    2.0954   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    2.9366   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418    3.8409   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    1.8744   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -0.5716   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306   -1.2853    1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -3.1727    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2103   -4.5160    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6965   -4.6575   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9211   -3.7306   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2768   -2.0342   -3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170   -1.2934   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    0.9883   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.1484    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0486    0.2655    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.7434    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -3.7198   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -3.8680    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -4.0661   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044   -4.6874   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -4.3069    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -2.9715    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -5.8396    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -6.1832   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -5.8220   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -0.7109   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -0.0956   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -1.6549   -4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -2.5654   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -2.8411   -3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
 50 52  1  0
 50 49  1  0
 49 48  1  0
 48 47  1  0
 47 45  2  0
 45 46  1  0
 44 45  1  1
 44 53  1  0
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 54  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 14 41  1  0
 41 42  1  0
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 27 28  1  0
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 29 30  1  0
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 31 32  1  0
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 34 35  1  0
 35 36  2  0
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 37 38  2  0
 38 39  1  0
 39 40  2  0
 53 48  1  0
 21 16  1  0
 40 32  1  0
  4 44  1  0
 40 35  1  0
 42 44  1  0
 51100  1  0
 51101  1  0
 51102  1  0
 50 99  1  0
 52103  1  0
 52104  1  0
 52105  1  0
 49 97  1  0
 49 98  1  0
 48 96  1  1
 46 95  1  0
 53106  1  6
 54107  1  6
 55108  1  0
 55109  1  0
 55110  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  4 60  1  6
  5 61  1  0
  7 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  6
 11 70  1  0
 12 71  1  6
 13 72  1  0
 14 73  1  1
 41 93  1  0
 41 94  1  0
 15 74  1  0
 17 75  1  0
 18 76  1  0
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 20 78  1  0
 23 79  1  0
 25 80  1  1
 26 81  1  0
 26 82  1  0
 26 83  1  0
 28 84  1  0
 30 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
M  END


  Mrv1652309092215172D          

 55 60  0  0  0  0            999 V2000
    1.2979   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    3.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    4.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    5.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    4.5644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    5.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    6.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    7.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    8.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    8.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    9.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   10.1569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    9.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    9.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220    9.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    8.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 49  1  0  0  0  0
 44 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCC(O)C(O)C(CC3=O)NC1=CC=CC=C1C(O)=NC(C)C(O)=NC=CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)

> <INCHI_KEY>
KEELNIMPYFTRIJ-UHFFFAOYSA-N

> <FORMULA>
C44H55N5O6

> <MOLECULAR_WEIGHT>
749.953

> <EXACT_MASS>
749.415234511

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
84.17861504940805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid

> <JCHEM_LOGP>
3.194809395120881

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.7929202051284028

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.048777345409147

> <JCHEM_PKA_STRONGEST_BASIC>
11.378818861332974

> <JCHEM_POLAR_SURFACE_AREA>
183.11999999999998

> <JCHEM_REFRACTIVITY>
217.90339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.423  -2.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.164  -0.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.258   0.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.794   1.082   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.540   0.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.874   1.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.207   0.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.874   2.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.207   3.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.540   3.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.220   4.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.250   6.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.774   7.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.805   8.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.732   7.827   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.312   5.059   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.938   3.652   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.445   3.332   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.794   2.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.258   3.098   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.201   1.880   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.164   4.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.704   4.519   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.474   5.853   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.014   5.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.784   4.519   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.324   4.519   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.094   5.853   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.324   7.186   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.784   7.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.014   8.520   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.784   9.854   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       5.474   8.520   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.704   9.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.164   9.854   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.474  11.188   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.014  11.188   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       4.704  12.521   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.474  13.855   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.704  15.189   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.474  16.522   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.847  17.929   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       5.992  18.960   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.325  18.190   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.790  18.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.934  17.635   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.614  16.129   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.150  15.653   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.005  16.683   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.474   3.185   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.014   3.185   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.704   1.852   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.458   0.947   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.474   0.518   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.704  -0.816   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    4   10   20                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   41   44                                                  
CONECT   50   23   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54    2                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6ah,9H,10H,11H,12H,13H,14H,15H,15BH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidate	Generator

Chemical Formula

C₄₄H₅₅N₅O₆

Average Mass

749.9530 Da

Monoisotopic Mass

749.41523 Da

IUPAC Name

2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid

Traditional Name

2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCC(O)C(O)C(CC3=O)NC1=CC=CC=C1C(O)=NC(C)C(O)=NC=CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)

InChI Key

KEELNIMPYFTRIJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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
Aspergillus niveus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Indole
Indole or derivatives
Isoindole
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Pyrroline
Heteroaromatic compound
Cyclic carboximidic acid
Secondary alcohol
1,2-diol
1,2-aminoalcohol
Ketone
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Polyol
Azacycle
Carboximidic acid
Carboximidic acid derivative
Amine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	3.19	ChemAxon
pKa (Strongest Acidic)	-4	ChemAxon
pKa (Strongest Basic)	11.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	183.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	217.9 m³·mol⁻¹	ChemAxon
Polarizability	84.18 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72804669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid (NP0285223)

MOL for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

3D MOL for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

3D SDF for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

3D-SDF for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

PDB for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

3D PDB for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

SMILES for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

INCHI for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

Structure for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)

3D Structure for NP0285223 (2-{[hydroxy(2-{[1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid)