NP-MRD: Showing NP-Card for roquefortine G (NP0037969)

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Record Information

Version

2.0

Created at

2021-06-20 20:46:28 UTC

Updated at

2021-06-30 00:10:29 UTC

NP-MRD ID

NP0037969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

roquefortine G

Provided By

JEOL Database JEOL Logo

Description

roquefortine G is found in Penicillium sp. roquefortine G was first documented in 2009 (Du, L., et al.). Based on a literature review very few articles have been published on (1S,4E,7R,9R)-6-hydroxy-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122463D          

 73 77  0  0  0  0            999 V2000
    0.9916    3.6872    5.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    4.3083    4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    4.7261    2.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3210    6.2044    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    4.7089    2.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    3.8060    1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9492    3.7939    1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2889    2.3772    0.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1534    2.2298   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.8234   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    1.9112    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    2.6552    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.5467    1.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.3604    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3653    0.1836    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0812    2.2856    1.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0180    1.9263    0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.9230   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3938    6.3098    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0316    3.6962    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2739    4.5807    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    3.9703    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    3.8818   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    2.2855   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8218   -3.0029    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7425   -2.1160    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.9955    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -5.8792    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.0204    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.9540    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    2.0452   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  3  4  1  0  0  0  0
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  2 41  1  0  0  0  0
  1 39  1  0  0  0  0
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 36 72  1  0  0  0  0
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 37 73  1  0  0  0  0
 32 69  1  0  0  0  0
  7 48  1  0  0  0  0
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 21 61  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.9916    3.6872    5.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    4.3083    4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    4.7261    2.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3210    6.2044    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    4.7089    2.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    3.8060    1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9492    3.7939    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1802    2.8234   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8215    0.5467    1.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0725   -1.6698    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -2.8008    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.9323    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2621   -6.3316    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -4.0711    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -4.2054    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.0472    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -5.2410    3.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 40  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
 36 72  1  0
 35 71  1  0
 34 70  1  0
 37 73  1  0
 32 69  1  0
  7 48  1  0
  7 49  1  0
 13 53  1  0
 15 54  1  0
 26 67  1  0
 17 55  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END


  Mrv1652306202122463D          

 73 77  0  0  0  0            999 V2000
    0.9916    3.6872    5.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    4.3083    4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    4.7261    2.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3210    6.2044    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    4.7089    2.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    3.8060    1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9492    3.7939    1.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2889    2.3772    0.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1534    2.2298   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.8234   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    1.9112    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    2.6552    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.5467    1.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.3604    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.6698    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -2.8008    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.9323    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.2323    0.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -4.8105    0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1671   -4.6310   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -6.3316    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -4.0711    1.1400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8096   -4.2054    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.0472    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -5.2410    3.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -4.8384    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -4.0005    1.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.1836    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.5094    2.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.5436    1.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    2.2856    1.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0180    1.9263    0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.9230   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.9038   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    4.0084   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    5.1159   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    5.1399   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    4.0465    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    3.4636    6.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    3.3830    5.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.5737    4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    6.3098    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    6.6668    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    6.8068    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    3.6962    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    5.3092    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    5.1352    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    4.5807    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    3.9703    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    3.8818   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    2.2855   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    2.7437   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    0.2176    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.9460    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -2.2234    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -5.1014   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.5746   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -5.0833   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -6.5801    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -6.8766    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -6.7289    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -4.4576    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -3.0029    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -3.1845    4.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.1160    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.9955    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -5.8792    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.0204    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.9540    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    2.0452   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    4.0066   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    5.9637   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    6.0004   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 30 28  1  0  0  0  0
 28 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 11  1  0  0  0  0
  6  3  1  1  0  0  0
  2  1  2  3  0  0  0
 31 68  1  1  0  0  0
  3  2  1  1  0  0  0
 11 12  2  0  0  0  0
 33 32  1  0  0  0  0
 14 15  2  0  0  0  0
 32 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
  6 38  1  0  0  0  0
  6 31  1  0  0  0  0
 36 35  2  0  0  0  0
  3  4  1  0  0  0  0
 27 26  2  0  0  0  0
 26 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 35 34  1  0  0  0  0
  8  9  1  6  0  0  0
 31 30  1  0  0  0  0
 28 29  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  8 30  1  0  0  0  0
 19 22  1  1  0  0  0
 34 33  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 38 37  2  0  0  0  0
 23 25  2  0  0  0  0
 37 36  1  0  0  0  0
 19 20  1  0  0  0  0
 38 33  1  0  0  0  0
 19 21  1  0  0  0  0
  2 41  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
 36 72  1  0  0  0  0
 35 71  1  0  0  0  0
 34 70  1  0  0  0  0
 37 73  1  0  0  0  0
 32 69  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 26 67  1  0  0  0  0
 17 55  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@@]1([H])N1C(=O)\C(N([H])C(=O)[C@]1(OC([H])([H])[H])C2([H])[H])=C(\[H])C1=C([H])N(C([H])=N1)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H35N5O4/c1-8-26(3,4)28-16-29(38-7)25(37)32-22(13-19-15-33(17-30-19)27(5,6)14-18(2)35)23(36)34(29)24(28)31-21-12-10-9-11-20(21)28/h8-13,15,17,24,31H,1,14,16H2,2-7H3,(H,32,37)/b22-13+/t24-,28+,29+/m0/s1

> <INCHI_KEY>
RULJMCDOZJZMNB-ZZXIHXDTSA-N

> <FORMULA>
C29H35N5O4

> <MOLECULAR_WEIGHT>
517.63

> <EXACT_MASS>
517.268904627

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.545118805299076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4E,7R,9R)-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.8922816533333338

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97754142115401

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.368348423581697

> <JCHEM_PKA_STRONGEST_BASIC>
5.807911901866968

> <JCHEM_POLAR_SURFACE_AREA>
105.55999999999999

> <JCHEM_REFRACTIVITY>
145.86879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4E,7R,9R)-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.9916    3.6872    5.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    4.3083    4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    4.7261    2.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3210    6.2044    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    4.7089    2.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    3.8060    1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9492    3.7939    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    2.3772    0.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1534    2.2298   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.8234   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    1.9112    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    2.6552    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.5467    1.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.3604    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.6698    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -2.8008    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.9323    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.2323    0.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -4.8105    0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1671   -4.6310   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -6.3316    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -4.0711    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -4.2054    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.0472    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -5.2410    3.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -4.8384    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -4.0005    1.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.1836    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.5094    2.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.5436    1.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    2.2856    1.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0180    1.9263    0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.9230   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.9038   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    4.0084   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    5.1159   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    5.1399   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    4.0465    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    3.4636    6.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    3.3830    5.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.5737    4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    6.3098    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    6.6668    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    6.8068    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    3.6962    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    5.3092    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    5.1352    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    4.5807    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    3.9703    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    3.8818   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    2.2855   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    2.7437   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    0.2176    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.9460    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -2.2234    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -5.1014   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.5746   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -5.0833   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -6.5801    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -6.8766    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -6.7289    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -4.4576    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -3.0029    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -3.1845    4.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.1160    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.9955    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -5.8792    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.0204    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.9540    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    2.0452   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    4.0066   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    5.9637   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    6.0004   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  8 11  1  0
 30 28  1  0
 28 14  1  0
 14 13  1  0
 13 11  1  0
  6  3  1  1
  2  1  2  3
 31 68  1  1
  3  2  1  1
 11 12  2  0
 33 32  1  0
 14 15  2  0
 32 31  1  0
 15 16  1  0
 16 27  1  0
  6 38  1  0
  6 31  1  0
 36 35  2  0
  3  4  1  0
 27 26  2  0
 26 18  1  0
 18 17  1  0
 17 16  2  0
 35 34  1  0
  8  9  1  6
 31 30  1  0
 28 29  2  0
  8  7  1  0
  9 10  1  0
  7  6  1  0
 18 19  1  0
  8 30  1  0
 19 22  1  1
 34 33  2  0
 22 23  1  0
 23 24  1  0
 38 37  2  0
 23 25  2  0
 37 36  1  0
 19 20  1  0
 38 33  1  0
 19 21  1  0
  2 41  1  0
  1 39  1  0
  1 40  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
 36 72  1  0
 35 71  1  0
 34 70  1  0
 37 73  1  0
 32 69  1  0
  7 48  1  0
  7 49  1  0
 13 53  1  0
 15 54  1  0
 26 67  1  0
 17 55  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  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       0.992   3.687   5.203  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.565   4.308   4.163  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.911   4.726   2.832  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.321   6.204   2.624  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.637   4.709   2.947  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.413   3.806   1.641  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.949   3.794   1.427  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.289   2.377   0.928  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.153   2.230  -0.478  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.180   2.823  -1.258  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.674   1.911   1.469  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.646   2.655   1.600  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.822   0.547   1.576  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.777  -0.360   1.498  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.072  -1.670   1.392  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.226  -2.801   1.270  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.027  -2.932   0.617  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.637  -4.232   0.832  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.344  -4.811   0.431  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.167  -4.631  -1.098  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.262  -6.332   0.699  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.817  -4.071   1.140  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.810  -4.205   2.651  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.293  -3.047   3.463  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.199  -5.241   3.193  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.656  -4.838   1.518  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.636  -4.000   1.779  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.365   0.184   1.656  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.414  -0.509   2.004  0.00  0.00           O+0
HETATM   30  N   UNK     0       2.264   1.544   1.519  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.081   2.286   1.874  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.018   1.926   0.956  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.075   2.923  -0.001  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.870   2.904  -1.130  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.848   4.008  -1.984  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.039   5.116  -1.693  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.741   5.140  -0.535  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.692   4.046   0.319  0.00  0.00           C+0
HETATM   39  H   UNK     0       1.568   3.464   6.098  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.050   3.383   5.210  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.617   4.574   4.284  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.394   6.310   2.428  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.780   6.667   1.793  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.093   6.807   3.513  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.032   3.696   3.079  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.978   5.309   3.800  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.114   5.135   2.058  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.274   4.581   0.740  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.470   3.970   2.373  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.314   3.882  -1.023  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.124   2.285  -1.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.891   2.744  -2.310  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.769   0.218   1.715  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.125  -1.946   1.394  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.419  -2.223   0.072  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.760  -5.101  -1.446  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.120  -3.575  -1.385  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.000  -5.083  -1.648  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.423  -6.580   1.753  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.018  -6.877   0.121  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.719  -6.729   0.414  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.784  -4.458   0.792  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.822  -3.003   0.890  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.576  -3.184   4.511  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.743  -2.116   3.109  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.794  -2.995   3.395  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.645  -5.879   1.814  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.800   2.020   2.896  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.165   0.954   0.758  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.492   2.045  -1.357  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.458   4.007  -2.884  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.024   5.964  -2.374  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.366   6.000  -0.325  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   41                                                  
CONECT    3    5    6    2    4                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3   45   46   47                                             
CONECT    6    3   38   31    7                                             
CONECT    7    8    6   48   49                                             
CONECT    8   11    9    7   30                                             
CONECT    9    8   10                                                       
CONECT   10    9   50   51   52                                             
CONECT   11    8   13   12                                                  
CONECT   12   11                                                            
CONECT   13   14   11   53                                                  
CONECT   14   28   13   15                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   27   17                                                  
CONECT   17   18   16   55                                                  
CONECT   18   26   17   19                                                  
CONECT   19   18   22   20   21                                             
CONECT   20   19   56   57   58                                             
CONECT   21   19   59   60   61                                             
CONECT   22   19   23   62   63                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   64   65   66                                             
CONECT   25   23                                                            
CONECT   26   27   18   67                                                  
CONECT   27   16   26                                                       
CONECT   28   30   14   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31    8                                                  
CONECT   31   68   32    6   30                                             
CONECT   32   33   31   69                                                  
CONECT   33   32   34   38                                                  
CONECT   34   35   33   70                                                  
CONECT   35   36   34   71                                                  
CONECT   36   35   37   72                                                  
CONECT   37   38   36   73                                                  
CONECT   38    6   37   33                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
    0.9916    3.6872    5.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    4.3083    4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    4.7261    2.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3210    6.2044    2.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    4.7089    2.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    3.8060    1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9492    3.7939    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    2.3772    0.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1534    2.2298   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.8234   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    1.9112    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455    2.6552    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.5467    1.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.3604    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -1.6698    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -2.8008    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -2.9323    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.2323    0.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -4.8105    0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1671   -4.6310   -1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -6.3316    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -4.0711    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -4.2054    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.0472    3.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -5.2410    3.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -4.8384    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -4.0005    1.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    0.1836    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.5094    2.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    1.5436    1.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    2.2856    1.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0180    1.9263    0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    2.9230   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.9038   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    4.0084   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    5.1159   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    5.1399   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    4.0465    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    3.4636    6.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    3.3830    5.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    4.5737    4.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    6.3098    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    6.6668    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    6.8068    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    3.6962    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    5.3092    3.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    5.1352    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    4.5807    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    3.9703    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    3.8818   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    2.2855   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    2.7437   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    0.2176    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.9460    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -2.2234    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -5.1014   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.5746   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -5.0833   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -6.5801    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -6.8766    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -6.7289    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -4.4576    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -3.0029    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -3.1845    4.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.1160    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.9955    3.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -5.8792    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.0204    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    0.9540    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    2.0452   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    4.0066   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    5.9637   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    6.0004   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0
  8 11  1  0
 30 28  1  0
 28 14  1  0
 14 13  1  0
 13 11  1  0
  6  3  1  1
  2  1  2  3
 31 68  1  1
  3  2  1  1
 11 12  2  0
 33 32  1  0
 14 15  2  0
 32 31  1  0
 15 16  1  0
 16 27  1  0
  6 38  1  0
  6 31  1  0
 36 35  2  0
  3  4  1  0
 27 26  2  0
 26 18  1  0
 18 17  1  0
 17 16  2  0
 35 34  1  0
  8  9  1  6
 31 30  1  0
 28 29  2  0
  8  7  1  0
  9 10  1  0
  7  6  1  0
 18 19  1  0
  8 30  1  0
 19 22  1  1
 34 33  2  0
 22 23  1  0
 23 24  1  0
 38 37  2  0
 23 25  2  0
 37 36  1  0
 19 20  1  0
 38 33  1  0
 19 21  1  0
  2 41  1  0
  1 39  1  0
  1 40  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
 36 72  1  0
 35 71  1  0
 34 70  1  0
 37 73  1  0
 32 69  1  0
  7 48  1  0
  7 49  1  0
 13 53  1  0
 15 54  1  0
 26 67  1  0
 17 55  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅N₅O₄

Average Mass

517.6300 Da

Monoisotopic Mass

517.26890 Da

IUPAC Name

(1S,4E,7R,9R)-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)-1H-imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

(1S,4E,7R,9R)-7-methoxy-4-{[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene}-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@@]1([H])N1C(=O)\C(N([H])C(=O)[C@]1(OC([H])([H])[H])C2([H])[H])=C(\[H])C1=C([H])N(C([H])=N1)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C29H35N5O4/c1-8-26(3,4)28-16-29(38-7)25(37)32-22(13-19-15-33(17-30-19)27(5,6)14-18(2)35)23(36)34(29)24(28)31-21-12-10-9-11-20(21)28/h8-13,15,17,24,31H,1,14,16H2,2-7H3,(H,32,37)/b22-13+/t24-,28+,29+/m0/s1

InChI Key

RULJMCDOZJZMNB-ZZXIHXDTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Penicillium sp.	JEOL database	Du, L., et al, Tetrahedron 65, 1033 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.73	ALOGPS
logP	2.89	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	5.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.87 m³·mol⁻¹	ChemAxon
Polarizability	55.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

78437452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25223316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Du, L., et al. (2009). Du, L., et al, Tetrahedron 65, 1033 (2009). Tetrahedron.

Showing NP-Card for roquefortine G (NP0037969)

MOL for NP0037969 (roquefortine G)

3D MOL for NP0037969 (roquefortine G)

3D SDF for NP0037969 (roquefortine G)

3D-SDF for NP0037969 (roquefortine G)

PDB for NP0037969 (roquefortine G)

3D PDB for NP0037969 (roquefortine G)

SMILES for NP0037969 (roquefortine G)

INCHI for NP0037969 (roquefortine G)

Structure for NP0037969 (roquefortine G)

3D Structure for NP0037969 (roquefortine G)