NP-MRD: Showing NP-Card for halitulin (NP0039099)

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Record Information

Version

2.0

Created at

2021-06-20 21:37:25 UTC

Updated at

2021-06-30 00:12:15 UTC

NP-MRD ID

NP0039099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halitulin

Provided By

JEOL Database JEOL Logo

Description

(S)-Halitulin belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. halitulin is found in Haliclona tulearensis. halitulin was first documented in 2004 (PMID: 15040742). Based on a literature review a small amount of articles have been published on (S)-Halitulin (PMID: 30054335) (PMID: 24555853).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

 83 88  0  0  0  0            999 V2000
    3.0601   -1.8266    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -0.8458   -0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8945    0.5607   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2338    0.6725   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3676    1.9334   -1.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3633    2.1117   -2.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6145    1.2941   -4.1379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3453   -0.2155   -4.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8901   -0.6455   -3.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4493   -0.4432   -2.4727 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0179   -0.4418   -2.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6375    0.8826   -2.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1346    0.9705   -2.5003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4197    1.0030   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    2.0598   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    1.6653    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1344    2.9563    5.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.9608    4.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5557    1.8889   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    0.1237   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    2.9841   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3777    5.8047    4.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    4.5986    5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.8758    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.3153    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5891    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  2  0  0  0  0
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 23 21  2  0  0  0  0
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 19 20  1  0  0  0  0
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 14 13  1  0  0  0  0
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 12 11  1  0  0  0  0
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M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    3.0601   -1.8266    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -0.8458   -0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8945    0.5607   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    0.6725   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    1.9334   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    2.1117   -2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.2941   -4.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -0.2155   -4.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -0.6455   -3.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.4432   -2.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1153    1.7226   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.9980   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6751    0.1237   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    2.9841   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.7633    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    5.8047    4.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    4.5986    5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.8758    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.3153    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5891    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.8373    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -4.0133    4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -2.8064    5.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    0.0091    5.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    1.6651    3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    1.4183    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.9677   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.7720   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -2.3368   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  2  0
 28 23  1  0
 40 41  1  0
 23 21  2  0
 21 19  1  0
 30 29  1  0
 19 18  2  0
 16 29  1  0
 18 17  1  0
 17 28  2  0
 17 16  1  0
 31 32  2  0
 19 20  1  0
 41 36  1  0
 32 33  1  0
 30 31  1  0
 14 13  1  0
 36 37  1  0
 13 12  1  0
 29 42  2  0
 12 11  1  0
 42 14  1  0
 11 10  1  0
 14 15  1  0
 10 43  1  0
 15 16  2  0
 43  2  1  0
 32 34  1  0
 10  9  1  0
 37 38  2  0
  9  8  1  0
 25 24  2  0
  8  7  1  0
 24 23  1  0
  7  6  1  0
 34 36  2  0
  6  5  1  0
 28 27  1  0
  2  3  1  0
 38 39  1  0
  3  4  1  0
  4  5  1  0
 27 26  2  0
  2  1  1  0
 26 25  1  0
 34 35  1  0
 41 30  2  0
 21 22  1  0
 31 75  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 42 81  1  0
 15 68  1  0
 25 72  1  0
 27 74  1  0
 26 73  1  0
 18 69  1  0
 20 70  1  0
 33 76  1  0
 13 66  1  0
 13 67  1  0
 12 64  1  0
 12 65  1  0
 11 62  1  0
 11 63  1  0
 43 82  1  0
 43 83  1  0
  2 47  1  1
  9 60  1  0
  9 61  1  0
  8 58  1  0
  8 59  1  0
  7 56  1  0
  7 57  1  0
  6 54  1  0
  6 55  1  0
  5 52  1  0
  5 53  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 35 77  1  0
 22 71  1  0
M  END


  Mrv1652306202123373D          

 83 88  0  0  0  0            999 V2000
    3.0601   -1.8266    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -0.8458   -0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8945    0.5607   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2338    0.6725   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3676    1.9334   -1.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3633    2.1117   -2.8666 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6145    1.2941   -4.1379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3453   -0.2155   -4.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8901   -0.6455   -3.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4493   -0.4432   -2.4727 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0179   -0.4418   -2.3386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6375    0.8826   -2.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1346    0.9705   -2.5003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4197    1.0030   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    2.0598   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    1.6653    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    2.5129    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    3.5705    2.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    4.3686    3.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    5.3936    3.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    4.1292    4.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    4.9555    5.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    3.1020    4.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.9563    5.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.9608    4.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    1.0966    3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.2586    2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    2.2738    3.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    0.3348    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.5660    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -1.6597    2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.5110    3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -3.5715    3.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -2.2870    4.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   -3.1648    5.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -1.2235    3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -1.0957    4.6858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -0.0626    4.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537    0.8541    3.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4374    0.7074    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -0.3422    2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.0382   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -1.4264   -1.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1603   -1.4548    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -2.7996    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -1.9839    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -0.7500    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    0.8668    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.2780   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    0.6946   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.2068   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    1.9762   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720    2.8009   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.1661   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.9984   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.4514   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.7313   -4.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.5850   -5.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.7225   -3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.0772   -4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.7008   -4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.2879   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -0.5761   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.7226   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.9980   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.8889   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    0.1237   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    2.9841   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.7633    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    5.8047    4.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    4.5986    5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.8758    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.3153    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5891    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.8373    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -4.0133    4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -2.8064    5.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    0.0091    5.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    1.6651    3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    1.4183    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.9677   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.7720   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -2.3368   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  2  0  0  0  0
 28 23  1  0  0  0  0
 40 41  1  0  0  0  0
 23 21  2  0  0  0  0
 21 19  1  0  0  0  0
 30 29  1  0  0  0  0
 19 18  2  0  0  0  0
 16 29  1  0  0  0  0
 18 17  1  0  0  0  0
 17 28  2  0  0  0  0
 17 16  1  0  0  0  0
 31 32  2  0  0  0  0
 19 20  1  0  0  0  0
 41 36  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
 14 13  1  0  0  0  0
 36 37  1  0  0  0  0
 13 12  1  0  0  0  0
 29 42  2  0  0  0  0
 12 11  1  0  0  0  0
 42 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 15  1  0  0  0  0
 10 43  1  0  0  0  0
 15 16  2  0  0  0  0
 43  2  1  0  0  0  0
 32 34  1  0  0  0  0
 10  9  1  0  0  0  0
 37 38  2  0  0  0  0
  9  8  1  0  0  0  0
 25 24  2  0  0  0  0
  8  7  1  0  0  0  0
 24 23  1  0  0  0  0
  7  6  1  0  0  0  0
 34 36  2  0  0  0  0
  6  5  1  0  0  0  0
 28 27  1  0  0  0  0
  2  3  1  0  0  0  0
 38 39  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 27 26  2  0  0  0  0
  2  1  1  0  0  0  0
 26 25  1  0  0  0  0
 34 35  1  0  0  0  0
 41 30  2  0  0  0  0
 21 22  1  0  0  0  0
 31 75  1  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 42 81  1  0  0  0  0
 15 68  1  0  0  0  0
 25 72  1  0  0  0  0
 27 74  1  0  0  0  0
 26 73  1  0  0  0  0
 18 69  1  0  0  0  0
 20 70  1  0  0  0  0
 33 76  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
  2 47  1  1  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 35 77  1  0  0  0  0
 22 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(C2=C([H])N(C([H])=C2C2=C3C([H])=C([H])C([H])=NC3=C(O[H])C(O[H])=C2[H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])=C2C([H])=C([H])C([H])=NC2=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-28(26-18-30(40)34(42)32-24(26)11-7-13-36-32)29(22-39)27-19-31(41)35(43)33-25(27)12-8-14-37-33/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1

> <INCHI_KEY>
LXQYEHATTLKGJN-QHCPKHFHSA-N

> <FORMULA>
C35H40N4O4

> <MOLECULAR_WEIGHT>
580.729

> <EXACT_MASS>
580.304955784

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.9365400195751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-(7,8-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}-1H-pyrrol-3-yl]quinoline-7,8-diol

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.114922241925322

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.30575635484559

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.70573088791941

> <JCHEM_PKA_STRONGEST_BASIC>
11.246771182707652

> <JCHEM_POLAR_SURFACE_AREA>
114.87

> <JCHEM_REFRACTIVITY>
169.65419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(7,8-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-7,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    3.0601   -1.8266    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -0.8458   -0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8945    0.5607   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    0.6725   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    1.9334   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    2.1117   -2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.2941   -4.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -0.2155   -4.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -0.6455   -3.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -0.4432   -2.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.4418   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    0.8826   -2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.9705   -2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.0030   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    2.0598   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8206   -1.2235    3.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5176   -0.3422    2.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.0382   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1603   -1.4548    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2693   -0.7500    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1645    1.2780   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4504   -0.2068   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2720    2.8009   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.1661   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.9984   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.4514   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.7313   -4.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.5850   -5.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.7225   -3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.0772   -4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.7008   -4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.2879   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -0.5761   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.7226   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5557    1.8889   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    0.1237   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    2.9841   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.7633    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    5.8047    4.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    4.5986    5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.8758    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.3153    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5891    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.8373    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -4.0133    4.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -2.8064    5.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    0.0091    5.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    1.6651    3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2891    1.4183    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.9677   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -1.7720   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -2.3368   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 71  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.060  -1.827   0.726  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.254  -0.846  -0.131  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.894   0.561  -0.118  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.234   0.673  -0.861  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.368   1.933  -1.719  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.363   2.112  -2.867  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.615   1.294  -4.138  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.345  -0.216  -4.128  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.890  -0.646  -3.859  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.449  -0.443  -2.473  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.018  -0.442  -2.339  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.638   0.883  -2.810  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.135   0.971  -2.500  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.420   1.003  -1.075  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.150   2.060  -0.245  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.430   1.665   1.048  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.170   2.513   2.200  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.056   3.571   2.450  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.856   4.369   3.560  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.720   5.394   3.816  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.786   4.129   4.412  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.635   4.955   5.506  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.878   3.102   4.195  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.134   2.956   5.077  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.020   1.961   4.855  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.951   1.097   3.782  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.096   1.259   2.881  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.060   2.274   3.067  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.940   0.335   0.983  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.340  -0.566   2.053  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.504  -1.660   2.328  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.824  -2.511   3.368  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.011  -3.571   3.645  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.962  -2.287   4.131  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.233  -3.165   5.159  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.821  -1.224   3.889  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.904  -1.096   4.686  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.739  -0.063   4.445  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.554   0.854   3.431  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.437   0.707   2.615  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.518  -0.342   2.828  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.934  -0.038  -0.347  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.054  -1.426  -1.553  0.00  0.00           C+0
HETATM   44  H   UNK     0       3.160  -1.455   1.751  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.559  -2.800   0.772  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.066  -1.984   0.322  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.269  -0.750   0.344  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.051   0.867   0.926  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.164   1.278  -0.507  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.033   0.695  -0.107  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.450  -0.207  -1.466  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.386   1.976  -2.125  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.272   2.801  -1.052  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.438   3.166  -3.169  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.333   1.998  -2.526  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.655   1.451  -4.451  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.998   1.731  -4.935  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.599  -0.585  -5.131  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.050  -0.723  -3.466  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.262  -0.077  -4.553  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.769  -1.701  -4.137  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.462  -1.288  -2.878  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.278  -0.576  -1.284  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.115   1.723  -2.335  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.509   0.998  -3.891  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.556   1.889  -2.926  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.675   0.124  -2.938  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.738   2.984  -0.631  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.898   3.763   1.792  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.378   5.805   4.637  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.832   4.599   5.947  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.817   1.876   5.589  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.690   0.315   3.645  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.154   0.589   2.027  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.604  -1.837   1.746  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.435  -4.013   4.410  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.063  -2.806   5.547  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.594   0.009   5.112  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.256   1.665   3.276  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.289   1.418   1.805  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.222  -0.968  -0.822  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.025  -1.772  -1.922  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.440  -2.337  -1.503  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2   43    3    1   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    6    4   52   53                                             
CONECT    6    7    5   54   55                                             
CONECT    7    8    6   56   57                                             
CONECT    8    9    7   58   59                                             
CONECT    9   10    8   60   61                                             
CONECT   10   11   43    9                                                  
CONECT   11   12   10   62   63                                             
CONECT   12   13   11   64   65                                             
CONECT   13   14   12   66   67                                             
CONECT   14   13   42   15                                                  
CONECT   15   14   16   68                                                  
CONECT   16   29   17   15                                                  
CONECT   17   18   28   16                                                  
CONECT   18   19   17   69                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   70                                                       
CONECT   21   23   19   22                                                  
CONECT   22   21   71                                                       
CONECT   23   28   21   24                                                  
CONECT   24   25   23                                                       
CONECT   25   24   26   72                                                  
CONECT   26   27   25   73                                                  
CONECT   27   28   26   74                                                  
CONECT   28   23   17   27                                                  
CONECT   29   30   16   42                                                  
CONECT   30   29   31   41                                                  
CONECT   31   32   30   75                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   76                                                       
CONECT   34   32   36   35                                                  
CONECT   35   34   77                                                       
CONECT   36   41   37   34                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   78                                                  
CONECT   39   40   38   79                                                  
CONECT   40   39   41   80                                                  
CONECT   41   40   36   30                                                  
CONECT   42   29   14   81                                                  
CONECT   43   10    2   82   83                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   35                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
    3.0601   -1.8266    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -0.8458   -0.1311 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2338    0.6725   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    1.9334   -1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    2.1117   -2.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.2941   -4.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -0.2155   -4.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4493   -0.4432   -2.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.4418   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4197    1.0030   -1.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0556    3.5705    2.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    4.3686    3.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    5.3936    3.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6351    4.9555    5.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    3.1020    4.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.9563    5.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.9608    4.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6546    1.4514   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.7313   -4.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0497   -0.7225   -3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.0772   -4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -1.7008   -4.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.2879   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -0.5761   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    1.7226   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.9980   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.8889   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    0.1237   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383    2.9841   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    3.7633    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    5.8047    4.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    4.5986    5.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    1.8758    5.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    0.3153    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5891    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -1.8373    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0249   -1.7720   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -2.3368   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₀N₄O₄

Average Mass

580.7290 Da

Monoisotopic Mass

580.30496 Da

IUPAC Name

5-[4-(7,8-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}-1H-pyrrol-3-yl]quinoline-7,8-diol

Traditional Name

5-[4-(7,8-dihydroxyquinolin-5-yl)-1-{3-[(3S)-3-methylazecan-1-yl]propyl}pyrrol-3-yl]quinoline-7,8-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(C2=C([H])N(C([H])=C2C2=C3C([H])=C([H])C([H])=NC3=C(O[H])C(O[H])=C2[H])C([H])([H])C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])=C2C([H])=C([H])C([H])=NC2=C1O[H]

InChI Identifier

InChI=1S/C35H40N4O4/c1-23-10-5-3-2-4-6-15-38(20-23)16-9-17-39-21-28(26-18-30(40)34(42)32-24(26)11-7-13-36-32)29(22-39)27-19-31(41)35(43)33-25(27)12-8-14-37-33/h7-8,11-14,18-19,21-23,40-43H,2-6,9-10,15-17,20H2,1H3/t23-/m0/s1

InChI Key

LXQYEHATTLKGJN-QHCPKHFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haliclona tulearensis	JEOL database	Kashman, Y., et al, Tetyrahedron Lett. 40, 997 (1999)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

8-hydroxyquinoline
Hydroxyquinoline
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Pyridine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	6.24	ALOGPS
logP	5.11	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	11.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.65 m³·mol⁻¹	ChemAxon
Polarizability	63.94 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

135502559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nguyen TL, Nokin MJ, Egorov M, Tome M, Bodineau C, Di Primo C, Minder L, Wdzieczak-Bakala J, Garcia-Alvarez MC, Bignon J, Thoison O, Delpech B, Surpateanu G, Frapart YM, Peyrot F, Abbas K, Teres S, Evrard S, Khatib AM, Soubeyran P, Iorga BI, Duran RV, Collin P: mTOR Inhibition via Displacement of Phosphatidic Acid Induces Enhanced Cytotoxicity Specifically in Cancer Cells. Cancer Res. 2018 Sep 15;78(18):5384-5397. doi: 10.1158/0008-5472.CAN-18-0232. Epub 2018 Jul 27. [PubMed:30054335 ]
Amat M, Guignard G, Llor N, Bosch J: Access to enantiopure 4-substituted 1,5-aminoalcohols from phenylglycinol-derived delta-lactams: synthesis of Haliclona alkaloids. J Org Chem. 2014 Mar 21;79(6):2792-802. doi: 10.1021/jo5002627. Epub 2014 Feb 28. [PubMed:24555853 ]
Zheng JF, Jin LR, Huang PQ: Enantiodivergent synthesis of both enantiomers of marine alkaloids haliclorensin and isohaliclorensin, a constituent of halitulin. Org Lett. 2004 Apr 1;6(7):1139-42. doi: 10.1021/ol049887k. [PubMed:15040742 ]
Kashman, Y., et al. (1999). Kashman, Y., et al, Tetyrahedron Lett. 40, 997 (1999). Tetrahedron Lett.

Showing NP-Card for halitulin (NP0039099)

MOL for NP0039099 (halitulin)

3D MOL for NP0039099 (halitulin)

3D SDF for NP0039099 (halitulin)

3D-SDF for NP0039099 (halitulin)

PDB for NP0039099 (halitulin)

3D PDB for NP0039099 (halitulin)

SMILES for NP0039099 (halitulin)

INCHI for NP0039099 (halitulin)

Structure for NP0039099 (halitulin)

3D Structure for NP0039099 (halitulin)