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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:29:54 UTC

Update Date

2021-09-26 23:01:56 UTC

HMDB ID

HMDB0250469

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cortistatin A

Description

14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. 14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cortistatin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cortistatin A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004191513512D          

 35 41  0  0  0  0            999 V2000
   -0.5645   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   -3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0250469
     RDKit          3D
Cortistatin A
 71 77  0  0  0  0  0  0  0  0999 V2000
    5.4937    2.9414   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    2.3829    0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    2.2857    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.1833    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.4381    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.2150   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.2219   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.2146   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.6361   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.2787    0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -1.9784   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -3.0349   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.9094   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -1.5656   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.2107   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.6840    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.8063    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -1.3028   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -0.4598   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    0.8815   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419    1.7273   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    3.0805   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448    3.5074    0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    2.7314    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    1.3915    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.5294    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.5145    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6226    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.4807   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -2.0844    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -1.0564    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.2249    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -1.3624    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.0193    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -0.0542    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    3.2110   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    3.9420   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    2.3624   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    3.2360    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    2.0812    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.4783    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.8851    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    2.1149   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    2.0574    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.2290   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.4958   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.0718   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.6156   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -4.0346    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -3.2895   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -3.7076   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -1.0380   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.9969   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.2946   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -2.7556    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516   -2.3510   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062   -0.8532   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161    1.3100   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3219    3.7207   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839    3.0911    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    1.0012    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -1.1674    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.5256    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.1003    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    0.3668    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.4966   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.9636    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.0787   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -1.6602    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    0.0650   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -0.4926   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 10  6  1  0
 29 14  1  0
 31  6  1  0
 29  9  1  0
 26 17  1  0
 25 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
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 19 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
M  END

  Mrv1533004191513512D          

 35 41  0  0  0  0            999 V2000
   -0.5645   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6922   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   -3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0668   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250469

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3

> <INCHI_KEY>
KSGZCKSNTAJOJS-UHFFFAOYSA-N

> <FORMULA>
C30H36N2O3

> <MOLECULAR_WEIGHT>
472.629

> <EXACT_MASS>
472.272593027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06720405755186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.523668425666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.6299852176628

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.203533742117894

> <JCHEM_PKA_STRONGEST_BASIC>
8.969652900553882

> <JCHEM_POLAR_SURFACE_AREA>
65.82000000000001

> <JCHEM_REFRACTIVITY>
137.59980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortistatins

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250469
     RDKit          3D
Cortistatin A
 71 77  0  0  0  0  0  0  0  0999 V2000
    5.4937    2.9414   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    2.3829    0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    2.2857    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.1833    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.4381    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.2150   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.2219   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.2146   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.6361   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.2787    0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -1.9784   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -3.0349   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.9094   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -1.5656   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.2107   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.6840    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.8063    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -1.3028   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -0.4598   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    0.8815   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419    1.7273   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    3.0805   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448    3.5074    0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    2.7314    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    1.3915    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.5294    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.5145    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6226    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.4807   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -2.0844    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -1.0564    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.2249    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -1.3624    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.0193    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -0.0542    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    3.2110   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    3.9420   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    2.3624   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    3.2360    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    2.0812    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.4783    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.8851    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    2.1149   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    2.0574    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.2290   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.4958   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.0718   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.6156   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -4.0346    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -3.2895   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -3.7076   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -1.0380   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.9969   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.2946   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -2.7556    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516   -2.3510   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062   -0.8532   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161    1.3100   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3219    3.7207   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839    3.0911    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    1.0012    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -1.1674    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.5256    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.1003    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    0.3668    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.4966   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.9636    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.0787   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -1.6602    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    0.0650   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -0.4926   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 10  6  1  0
 29 14  1  0
 31  6  1  0
 29  9  1  0
 26 17  1  0
 25 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.054  -0.016   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.416   0.444   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.753   1.946   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.549  -0.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.037  -0.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.307  -1.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.267   0.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.833  -0.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.969  -1.881   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.640  -1.533   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.561  -1.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.369  -0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.866  -0.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.982  -2.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.293  -3.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.649  -2.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.959  -3.197   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.915  -4.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.225  -5.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.181  -7.084   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.825  -7.815   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.515  -7.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.559  -5.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.248  -4.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.558  -2.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.675  -3.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.042  -4.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.525  -4.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.496  -3.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.930  -3.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.858  -2.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.362  -3.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.033  -4.640   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.213  -2.106   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.254  -2.577   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9    6                                                       
CONECT   11    9   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   15                                                       
CONECT   25   14   11   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    9   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    6   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    4   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

COMPND    HMDB0250469
HETATM    1  C1  UNL     1       5.494   2.941  -0.530  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.200   2.383   0.753  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.419   2.286   1.521  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.423   1.183   0.741  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.077   1.438   0.152  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.290   0.215  -0.201  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.072   0.222  -1.692  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.610  -0.215  -1.817  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.260  -0.636  -0.436  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.982   0.279   0.342  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.723  -1.978  -0.078  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.042  -3.035  -0.222  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.402  -2.909  -0.753  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.052  -1.566  -0.631  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.595  -1.211  -2.008  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.187  -1.684   0.372  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.312  -0.806   0.092  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.450  -1.303  -0.506  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.515  -0.460  -0.760  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.478   0.881  -0.430  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.542   1.727  -0.684  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.477   3.081  -0.341  1.00  0.00           C  
HETATM   23  N2  UNL     1      -6.345   3.507   0.239  1.00  0.00           N  
HETATM   24  C21 UNL     1      -5.299   2.731   0.502  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.347   1.392   0.169  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.271   0.529   0.423  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.509  -1.514   1.680  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.342  -0.623   1.430  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.203  -0.481  -0.072  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.103  -2.084   0.445  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.905  -1.056   0.256  1.00  0.00           C  
HETATM   32  C29 UNL     1       4.348  -1.225   0.502  1.00  0.00           C  
HETATM   33  O2  UNL     1       4.592  -1.362   1.878  1.00  0.00           O  
HETATM   34  C30 UNL     1       5.122   0.019   0.068  1.00  0.00           C  
HETATM   35  O3  UNL     1       6.423  -0.054   0.518  1.00  0.00           O  
HETATM   36  H1  UNL     1       6.583   3.211  -0.639  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.970   3.942  -0.582  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.131   2.362  -1.390  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.618   3.236   2.053  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.301   2.081   0.892  1.00  0.00           H  
HETATM   41  H6  UNL     1       6.268   1.478   2.280  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.268   0.885   1.809  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.219   2.115  -0.739  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.511   2.057   0.884  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.215   1.229  -2.138  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.772  -0.496  -2.132  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.640  -1.072  -2.542  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.019   0.616  -2.165  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.357  -4.035   0.068  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.430  -3.289  -1.820  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.007  -3.708  -0.215  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.743  -1.038  -2.694  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.215  -1.997  -2.432  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.222  -0.295  -1.905  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.542  -2.756   0.272  1.00  0.00           H  
HETATM   56  H21 UNL     1      -5.552  -2.351  -0.794  1.00  0.00           H  
HETATM   57  H22 UNL     1      -7.406  -0.853  -1.229  1.00  0.00           H  
HETATM   58  H23 UNL     1      -8.416   1.310  -1.153  1.00  0.00           H  
HETATM   59  H24 UNL     1      -8.322   3.721  -0.551  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.384   3.091   0.974  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.437   1.001   0.893  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.170  -1.167   2.497  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.141  -2.526   2.020  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.410  -1.100   1.858  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.381   0.367   1.916  1.00  0.00           H  
HETATM   66  H31 UNL     1      -1.543   0.497  -0.420  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.436  -2.964   0.955  1.00  0.00           H  
HETATM   68  H33 UNL     1       4.795  -2.079  -0.030  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.516  -1.660   1.991  1.00  0.00           H  
HETATM   70  H35 UNL     1       5.103   0.065  -1.022  1.00  0.00           H  
HETATM   71  H36 UNL     1       6.963  -0.493  -0.198  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4
CONECT    3   39   40   41
CONECT    4    5   34   42
CONECT    5    6   43   44
CONECT    6    7   10   31
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   11   29
CONECT   11   12   12   30
CONECT   12   13   49
CONECT   13   14   50   51
CONECT   14   15   16   29
CONECT   15   52   53   54
CONECT   16   17   27   55
CONECT   17   18   18   26
CONECT   18   19   56
CONECT   19   20   20   57
CONECT   20   21   25
CONECT   21   22   22   58
CONECT   22   23   59
CONECT   23   24   24
CONECT   24   25   60
CONECT   25   26   26
CONECT   26   61
CONECT   27   28   62   63
CONECT   28   29   64   65
CONECT   29   66
CONECT   30   31   31   67
CONECT   31   32
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   70
CONECT   35   71
END

HMDB0250469
     RDKit          3D
Cortistatin A
 71 77  0  0  0  0  0  0  0  0999 V2000
    5.4937    2.9414   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    2.3829    0.7531 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    2.2857    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.1833    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    1.4381    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.2150   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.2219   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.2146   -1.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.6361   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.2787    0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -1.9784   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -3.0349   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.9094   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -1.5656   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953   -1.2107   -2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1872   -1.6840    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -0.8063    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -1.3028   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5151   -0.4598   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    0.8815   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419    1.7273   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    3.0805   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448    3.5074    0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    2.7314    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470    1.3915    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.5294    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.5145    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.6226    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.4807   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -2.0844    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -1.0564    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.2249    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -1.3624    1.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.0193    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -0.0542    0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    3.2110   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    3.9420   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    2.3624   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183    3.2360    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    2.0812    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.4783    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.8851    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    2.1149   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    2.0574    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.2290   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.4958   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.0718   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.6156   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -4.0346    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -3.2895   -1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -3.7076   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -1.0380   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.9969   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217   -0.2946   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -2.7556    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516   -2.3510   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062   -0.8532   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161    1.3100   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3219    3.7207   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839    3.0911    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    1.0012    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -1.1674    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -2.5256    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.1003    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    0.3668    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.4966   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.9636    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -2.0787   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -1.6602    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    0.0650   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -0.4926   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  4  1  0
 10  6  1  0
 29 14  1  0
 31  6  1  0
 29  9  1  0
 26 17  1  0
 25 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆N₂O₃

Average Molecular Weight

472.629

Monoisotopic Molecular Weight

472.272593027

IUPAC Name

14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-8,10-diene-12,13-diol

Traditional Name

cortistatins

CAS Registry Number

Not Available

SMILES

CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O

InChI Identifier

InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3

InChI Key

KSGZCKSNTAJOJS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Not Available

Direct Parent

Isoquinolines and derivatives

Alternative Parents

Substituents

Isoquinoline
Aralkylamine
Pyran
Pyridine
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
1,2-aminoalcohol
1,2-diol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.81	ALOGPS
logP	2.52	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.6 m³·mol⁻¹	ChemAxon
Polarizability	54.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	248.96	30932474
DeepCCS	[M+Na]+	224.383	30932474
AllCCS	[M+H]+	219.1	32859911
AllCCS	[M+H-H2O]+	217.2	32859911
AllCCS	[M+NH4]+	220.9	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	219.0	32859911
AllCCS	[M+HCOO]-	220.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cortistatin A	CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O	4803.3	Standard polar	33892256
Cortistatin A	CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O	3799.7	Standard non polar	33892256
Cortistatin A	CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CC=C4C=C3C(O)C1O	4253.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g3-9100600000-441794f774b61643a424	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cortistatin A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortistatin A 10V, Positive-QTOF	splash10-00di-0000900000-5af702387c135c83244e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortistatin A 20V, Positive-QTOF	splash10-00di-0110900000-e41587d6aea932c2cac4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortistatin A 40V, Positive-QTOF	splash10-00di-4541900000-b7e5b65e1cc34830cb11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortistatin A 10V, Negative-QTOF	splash10-00di-0000900000-e6a1c2fd0dcc7f3b47b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortistatin A 20V, Negative-QTOF	splash10-00di-0000900000-964e9a0679b59dcf4a4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cortistatin A 40V, Negative-QTOF	splash10-00di-0001900000-233119a636e1c439189c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

73007612

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cortistatin A (HMDB0250469)

MOL for HMDB0250469 (Cortistatin A)

3D MOL for HMDB0250469 (Cortistatin A)

3D SDF for HMDB0250469 (Cortistatin A)

3D-SDF for HMDB0250469 (Cortistatin A)

PDB for HMDB0250469 (Cortistatin A)

3D PDB for HMDB0250469 (Cortistatin A)

SMILES for HMDB0250469 (Cortistatin A)

INCHI for HMDB0250469 (Cortistatin A)

Structure for HMDB0250469 (Cortistatin A)

3D Structure for HMDB0250469 (Cortistatin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra