NP-MRD: Showing NP-Card for methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate (NP0166313)

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Record Information

Version

2.0

Created at

2022-09-03 01:40:06 UTC

Updated at

2022-09-03 01:40:07 UTC

NP-MRD ID

NP0166313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate

Description

Methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-[(1H-indol-3-yl)methyl]-7-methyl-6-methylidene-3a,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-4-oxobutanoate belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-[(1H-indol-3-yl)methyl]-7-methyl-6-methylidene-3a,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-4-oxobutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203402D          

 41 44  0  0  0  0            999 V2000
    2.8359    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -3.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -5.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -5.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -2.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -3.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998   -0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    0.0333   -1.4212    3.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394   -0.4454    2.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.1081    2.5095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7037   -0.6461    3.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.3375    1.0651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3245   -1.6539    0.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3093   -2.7562    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -2.5657   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -2.1842    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -2.0875   -0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -2.3912   -1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149   -2.4300   -2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -2.7876   -3.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -3.0948   -3.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -3.0553   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.6960   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6552    0.5313    0.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3932    2.0311    0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    3.0486   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    4.2299   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    5.4256   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    5.4284   -1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    6.5765   -1.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    7.7916   -1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    0.5674    0.8427 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8332   -0.1161    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611   -0.8768   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -1.4671   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.1824   -0.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3188   -1.6983    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -1.7618   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -0.9524   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860    0.5211   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -1.4904   -1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866   -2.7248   -1.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.4276    2.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7225    1.6517    3.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -1.5871    4.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -2.0349    4.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.0297    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.1191    4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.7146    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.3393    2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.0435    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -1.9265    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -3.0562    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -3.6955    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -1.9907    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -1.8079   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883   -2.1796   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084   -2.8165   -4.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -3.3765   -4.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -3.3027   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    0.8623   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    3.3341   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    2.8564   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913    4.4542    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    3.9222   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    8.1597   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    7.6892   -2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    8.5448   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    1.7020    0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3188   -1.1907   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -1.1572   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -2.5809   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -0.0590   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -2.1440    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -0.9445    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7111    0.8532   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.8382    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786    1.0470   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7469   -0.8464   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    0.0002    2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3617    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 20 21  1  6
 20  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13 14  2  0
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  6 17  1  0
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 18 19  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
  2 40  1  0
 40 41  1  0
 40 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
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 29 20  1  0
 16  8  1  0
 16 11  1  0
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 23 59  1  0
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 12 54  1  0
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 15 57  1  0
 19 58  1  0
  3 44  1  6
  4 45  1  0
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  1 42  1  0
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 41 81  1  0
 29 66  1  1
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 31 68  1  0
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 32 70  1  0
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 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
M  END


  Mrv1652309032203402D          

 41 44  0  0  0  0            999 V2000
    2.8359    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -3.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -5.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5889   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7678   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -3.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7005   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480   -1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998   -0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(=O)C12C(C(CC3=CNC4=CC=CC=C34)N=C1O)C(C)C(=C)C(O)C2C=CCC(C)C=C(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-25-31(39)22(4)21(3)30-27(16-23-17-34-26-12-7-6-10-24(23)26)35-32(40)33(25,30)28(37)13-14-29(38)41-5/h6-8,10-12,15,17-19,21,25,27,30-31,34,39H,4,9,13-14,16H2,1-3,5H3,(H,35,40)

> <INCHI_KEY>
XVACANNIRRWPTB-UHFFFAOYSA-N

> <FORMULA>
C33H40N2O6

> <MOLECULAR_WEIGHT>
560.691

> <EXACT_MASS>
560.288637016

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.12338315491855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-[(1H-indol-3-yl)methyl]-7-methyl-6-methylidene-3a,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-4-oxobutanoate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.523922342291556

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.257082074541731

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7604415124755373

> <JCHEM_PKA_STRONGEST_BASIC>
5.421020869628521

> <JCHEM_POLAR_SURFACE_AREA>
129.04999999999998

> <JCHEM_REFRACTIVITY>
159.10490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.294   0.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.920  -1.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.015  -2.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.483  -2.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.641  -3.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.015  -5.116   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.509  -5.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.033  -6.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.938  -8.147   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.033  -9.393   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.568  -8.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.234  -9.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.099  -8.917   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.099  -7.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.234  -6.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.568  -7.377   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.159  -6.147   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.493  -5.377   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.900  -6.003   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.173  -3.871   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.507  -4.641   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.412  -5.886   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.840  -3.871   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.174  -4.641   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.508  -3.871   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.508  -2.331   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.841  -4.641   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.175  -3.871   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.078  -2.625   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.610  -2.786   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.515  -1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.046  -1.701   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.952  -0.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.325   0.952   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.483  -0.616   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.388   0.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.762   2.037   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.920   0.469   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.546  -0.938   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.452  -1.218   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.357   0.028   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    6   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    5   21   29                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   20   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   29    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-[(1H-indol-3-yl)methyl]-7-methyl-6-methylidene-3a,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]-4-oxobutanoic acid	Generator

Chemical Formula

C₃₃H₄₀N₂O₆

Average Mass

560.6910 Da

Monoisotopic Mass

560.28864 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=O)C12C(C(CC3=CNC4=CC=CC=C34)N=C1O)C(C)C(=C)C(O)C2C=CCC(C)C=C(C)C=O

InChI Identifier

InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-25-31(39)22(4)21(3)30-27(16-23-17-34-26-12-7-6-10-24(23)26)35-32(40)33(25,30)28(37)13-14-29(38)41-5/h6-8,10-12,15,17-19,21,25,27,30-31,34,39H,4,9,13-14,16H2,1-3,5H3,(H,35,40)

InChI Key

XVACANNIRRWPTB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

3-alkylindole
Isoindolone
Isoindole
Indole or derivatives
Indole
Gamma-keto acid
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Benzenoid
Substituted pyrrole
2-pyrrolidone
Pyrrolidone
Keto acid
Heteroaromatic compound
Methyl ester
Pyrrolidine
Pyrrole
Enal
Cyclic alcohol
Alpha,beta-unsaturated aldehyde
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.04	ALOGPS
logS	-5.2	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163047821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate (NP0166313)

MOL for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

3D MOL for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

3D SDF for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

3D-SDF for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

PDB for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

3D PDB for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

SMILES for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

INCHI for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

Structure for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)

3D Structure for NP0166313 (methyl 4-[4-(4,6-dimethyl-7-oxohepta-1,5-dien-1-yl)-3,5-dihydroxy-1-(1h-indol-3-ylmethyl)-7-methyl-6-methylidene-4,5,7,7a-tetrahydro-1h-isoindol-3a-yl]-4-oxobutanoate)