NP-MRD: Showing NP-Card for renieramycin M (NP0041581)

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Record Information

Version

2.0

Created at

2021-06-20 23:27:33 UTC

Updated at

2021-06-30 00:16:11 UTC

NP-MRD ID

NP0041581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

renieramycin M

Provided By

JEOL Database JEOL Logo

Description

Renieramycin M belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. renieramycin M is found in Jorunna funebris and Xestospongia sp.. renieramycin M was first documented in 2017 (PMID: 29061809). Based on a literature review a small amount of articles have been published on renieramycin M (PMID: 32785022) (PMID: 32437173) (PMID: 31527453) (PMID: 28459574).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101273D          

 75 79  0  0  0  0            999 V2000
    1.9949   -0.4539    3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.3435    2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.0151    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -2.0450    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.3675    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.6183   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.2576    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    2.6232    0.8669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3543    2.8806   -0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7973    2.3999   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.4325   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.7848   -1.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8222    1.7194   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0704    0.9858   -0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6505   -0.1870    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.0344    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    1.2977    2.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9543    2.4629    1.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512    3.1497    1.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0234    4.4926    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    5.5507    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.2750    0.2958 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8132    2.0130    0.6980 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1511    1.5913    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.1728    2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.0170    4.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -2.4998    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -3.5928    3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.6769    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -3.9326    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -4.3788   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.5253    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.6600   -1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.9574   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.1045   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    1.5229   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.9156   -5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    2.5003   -3.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.0229   -3.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    3.0490   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    3.0840   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1022   -1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.9805    4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.2030    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.4678    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -2.3876    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.1220   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.7774   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4722    2.8941    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    3.2466    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    3.9656   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2114    2.5549   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.6509   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.1930    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.5470    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    3.2198    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.3264    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    0.7163    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.3558    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655    2.4083    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -3.3194    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -3.7671    4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -4.5449    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -4.0639   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -4.0416   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -5.4729   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.1617   -5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.3428   -5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.0723   -6.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.1585   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    3.0660   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    3.9592   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  2  0  0  0  0
 11 10  2  0  0  0  0
 29 32  1  0  0  0  0
 32 15  1  0  0  0  0
 34 35  2  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 13 14  1  0  0  0  0
  9  8  1  0  0  0  0
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  9 52  1  6  0  0  0
 36 34  1  0  0  0  0
  8  7  1  0  0  0  0
 22 19  1  0  0  0  0
  7  5  1  0  0  0  0
 38 41  1  0  0  0  0
  5  3  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 41 10  1  0  0  0  0
  5  6  2  0  0  0  0
 18 17  1  0  0  0  0
 36 37  1  0  0  0  0
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 14 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 17 16  1  0  0  0  0
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 11 12  1  0  0  0  0
 14 56  1  6  0  0  0
 10  9  1  0  0  0  0
 18 59  1  1  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
  9 22  1  0  0  0  0
  3  2  2  0  0  0  0
 16 25  1  0  0  0  0
  2 46  1  0  0  0  0
 22 13  1  0  0  0  0
  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
 20 21  3  0  0  0  0
 13 12  1  0  0  0  0
 25 26  2  0  0  0  0
 18 23  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 19 60  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 24 61  1  0  0  0  0
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 24 63  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    1.9949   -0.4539    3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.3435    2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.0151    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -2.0450    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.3675    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.6183   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.2576    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    2.6232    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    2.8806   -0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7973    2.3999   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.4325   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.7848   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    1.7194   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0704    0.9858   -0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6505   -0.1870    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.0344    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    1.2977    2.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    2.4629    1.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512    3.1497    1.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0234    4.4926    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    5.5507    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.2750    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    2.0130    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7668    3.0229   -3.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    3.0490   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    3.0840   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1022   -1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7319    1.0723   -6.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.1585   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    3.0660   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    3.9592   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  2  0
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 32 33  2  0
 27 28  1  0
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 29 30  1  0
 36 38  2  0
 30 31  1  0
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  9  8  1  0
 14 15  1  0
  9 52  1  6
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  8  7  1  0
 22 19  1  0
  7  5  1  0
 38 41  1  0
  5  3  1  0
 19 18  1  0
  3  4  1  0
 41 10  1  0
  5  6  2  0
 18 17  1  0
 36 37  1  0
 11 34  1  0
 38 39  1  0
 14 23  1  0
 39 40  1  0
 23 24  1  0
 17 16  1  0
 13 55  1  6
 11 12  1  0
 14 56  1  6
 10  9  1  0
 18 59  1  1
 15 16  2  0
 19 20  1  0
  9 22  1  0
  3  2  2  0
 16 25  1  0
  2 46  1  0
 22 13  1  0
  2  1  1  0
 25 27  1  0
 20 21  3  0
 13 12  1  0
 25 26  2  0
 18 23  1  0
 12 53  1  0
 12 54  1  0
 19 60  1  1
 17 57  1  0
 17 58  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
  8 50  1  0
  8 51  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
 40 73  1  0
 40 74  1  0
 40 75  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306212101273D          

 75 79  0  0  0  0            999 V2000
    1.9949   -0.4539    3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.3435    2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.0151    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -2.0450    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.3675    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.6183   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.2576    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    2.6232    0.8669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3543    2.8806   -0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7973    2.3999   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.4325   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.7848   -1.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8222    1.7194   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0704    0.9858   -0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6505   -0.1870    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.0344    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    1.2977    2.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9543    2.4629    1.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512    3.1497    1.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0234    4.4926    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    5.5507    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.2750    0.2958 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8132    2.0130    0.6980 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1511    1.5913    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.1728    2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.0170    4.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -2.4998    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -3.5928    3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.6769    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -3.9326    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -4.3788   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.5253    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.6600   -1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.9574   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.1045   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    1.5229   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.9156   -5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    2.5003   -3.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.0229   -3.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    3.0490   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    3.0840   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1022   -1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.9805    4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.2030    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.4678    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -2.3876    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.1220   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.7774   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -3.0386    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    2.8941    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    3.2466    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    3.9656   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.1350   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    0.5062   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    2.5549   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.6509   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.1930    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.5470    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    3.2198    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.3264    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    0.7163    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.3558    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655    2.4083    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -3.3194    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -3.7671    4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -4.5449    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -4.0639   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -4.0416   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -5.4729   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.1617   -5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.3428   -5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.0723   -6.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.1585   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    3.0660   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    3.9592   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  2  0  0  0  0
 11 10  2  0  0  0  0
 29 32  1  0  0  0  0
 32 15  1  0  0  0  0
 34 35  2  0  0  0  0
 32 33  2  0  0  0  0
 27 28  1  0  0  0  0
 41 42  2  0  0  0  0
 29 30  1  0  0  0  0
 36 38  2  0  0  0  0
 30 31  1  0  0  0  0
 13 14  1  0  0  0  0
  9  8  1  0  0  0  0
 14 15  1  0  0  0  0
  9 52  1  6  0  0  0
 36 34  1  0  0  0  0
  8  7  1  0  0  0  0
 22 19  1  0  0  0  0
  7  5  1  0  0  0  0
 38 41  1  0  0  0  0
  5  3  1  0  0  0  0
 19 18  1  0  0  0  0
  3  4  1  0  0  0  0
 41 10  1  0  0  0  0
  5  6  2  0  0  0  0
 18 17  1  0  0  0  0
 36 37  1  0  0  0  0
 11 34  1  0  0  0  0
 38 39  1  0  0  0  0
 14 23  1  0  0  0  0
 39 40  1  0  0  0  0
 23 24  1  0  0  0  0
 17 16  1  0  0  0  0
 13 55  1  6  0  0  0
 11 12  1  0  0  0  0
 14 56  1  6  0  0  0
 10  9  1  0  0  0  0
 18 59  1  1  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
  9 22  1  0  0  0  0
  3  2  2  0  0  0  0
 16 25  1  0  0  0  0
  2 46  1  0  0  0  0
 22 13  1  0  0  0  0
  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
 20 21  3  0  0  0  0
 13 12  1  0  0  0  0
 25 26  2  0  0  0  0
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 12 53  1  0  0  0  0
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 19 60  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C(=O)OC([H])([H])[C@]1([H])N2[C@@]([H])(C#N)[C@@]3([H])N(C([H])([H])[H])[C@]([H])(C4=C(C(=O)C(=C(OC([H])([H])[H])C4=O)C([H])([H])[H])C3([H])[H])[C@]2([H])C([H])([H])C2=C1C(=O)C(OC([H])([H])[H])=C(C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O8/c1-8-13(2)31(39)42-12-21-22-16(25(35)14(3)29(40-6)27(22)37)10-19-24-23-17(26(36)15(4)30(41-7)28(23)38)9-18(33(24)5)20(11-32)34(19)21/h8,18-21,24H,9-10,12H2,1-7H3/b13-8-/t18-,19-,20-,21-,24-/m0/s1

> <INCHI_KEY>
QOGBZZDZYZICFV-NZDGDHNMSA-N

> <FORMULA>
C31H33N3O8

> <MOLECULAR_WEIGHT>
575.618

> <EXACT_MASS>
575.226765035

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.97565005811974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.6854970426666656

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2428450711717076

> <JCHEM_POLAR_SURFACE_AREA>
143.31000000000003

> <JCHEM_REFRACTIVITY>
154.85129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    1.9949   -0.4539    3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.3435    2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.0151    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -2.0450    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.3675    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.6183   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.2576    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    2.6232    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    2.8806   -0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7973    2.3999   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.4325   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.7848   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    1.7194   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0704    0.9858   -0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6505   -0.1870    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.0344    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    1.2977    2.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    2.4629    1.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512    3.1497    1.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0234    4.4926    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    5.5507    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.2750    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    2.0130    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    1.5913    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.1728    2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.0170    4.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -2.4998    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -3.5928    3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.6769    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -3.9326    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -4.3788   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.5253    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.6600   -1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.9574   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.1045   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    1.5229   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.9156   -5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    2.5003   -3.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.0229   -3.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    3.0490   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    3.0840   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1022   -1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.9805    4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.2030    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.4678    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -2.3876    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.1220   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.7774   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -3.0386    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    2.8941    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    3.2466    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    3.9656   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.1350   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    0.5062   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    2.5549   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.6509   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.1930    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.5470    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    3.2198    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.3264    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    0.7163    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.3558    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655    2.4083    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -3.3194    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -3.7671    4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -4.5449    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -4.0639   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -4.0416   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -5.4729   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.1617   -5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.3428   -5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.0723   -6.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.1585   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    3.0660   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    3.9592   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  2  0
 11 10  2  0
 29 32  1  0
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 41 42  2  0
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 18 59  1  1
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 16 25  1  0
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  2  1  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.995  -0.454   3.632  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.845  -1.343   2.438  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.953  -1.015   1.135  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.861  -2.045   0.047  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.187   0.368   0.636  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.875   0.618  -0.342  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.448   1.258   1.339  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.466   2.623   0.867  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.354   2.881  -0.202  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.797   2.400  -1.571  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.172   1.433  -2.253  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.062   0.785  -1.705  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.822   1.719  -0.741  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.070   0.986  -0.089  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.651  -0.187   0.789  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.422  -0.034   2.102  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.598   1.298   2.786  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.954   2.463   1.823  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.651   3.150   1.264  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.023   4.493   0.731  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.279   5.551   0.326  0.00  0.00           N+0
HETATM   22  N   UNK     0      -0.913   2.275   0.296  0.00  0.00           N+0
HETATM   23  N   UNK     0      -3.813   2.013   0.698  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.151   1.591   1.097  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.025  -1.173   2.956  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.844  -1.017   4.159  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.853  -2.500   2.314  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.394  -3.593   3.237  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.109  -2.677   1.008  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.900  -3.933   0.448  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.917  -4.379  -0.445  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.564  -1.525   0.159  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.858  -1.660  -1.024  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.674   0.957  -3.562  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.063   0.105  -4.197  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.950   1.523  -4.069  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.454   0.916  -5.345  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.581   2.500  -3.400  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.767   3.023  -3.903  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.817   3.049  -2.937  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.978   3.084  -2.161  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.421   4.102  -1.637  0.00  0.00           O+0
HETATM   43  H   UNK     0       2.562  -0.981   4.407  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.013  -0.203   4.042  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.540   0.468   3.414  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.664  -2.388   2.689  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.811  -2.122  -0.492  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.076  -1.777  -0.668  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.621  -3.039   0.440  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.472   2.894   0.530  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.273   3.247   1.747  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.231   3.966  -0.305  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.742  -0.135  -1.207  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.745   0.506  -2.516  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.211   2.555  -1.343  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.727   0.651  -0.902  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.415   1.193   3.512  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.696   1.547   3.359  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.499   3.220   2.405  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.990   3.326   2.122  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.161   0.716   1.755  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.753   1.356   0.213  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.665   2.408   1.615  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.449  -3.319   3.717  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.140  -3.767   4.019  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.231  -4.545   2.723  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.915  -4.064  -0.123  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.705  -4.042  -1.464  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.896  -5.473  -0.451  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.608  -0.162  -5.220  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.407   1.343  -5.672  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.732   1.072  -6.154  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.809   2.159  -2.299  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.767   3.066  -3.480  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.766   3.959  -2.334  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3   46    1                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   47   48   49                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   50   51                                             
CONECT    9    8   52   10   22                                             
CONECT   10   11   41    9                                                  
CONECT   11   10   34   12                                                  
CONECT   12   11   13   53   54                                             
CONECT   13   14   55   22   12                                             
CONECT   14   13   15   23   56                                             
CONECT   15   32   14   16                                                  
CONECT   16   17   15   25                                                  
CONECT   17   18   16   57   58                                             
CONECT   18   19   17   59   23                                             
CONECT   19   22   18   20   60                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19    9   13                                                  
CONECT   23   14   24   18                                                  
CONECT   24   23   61   62   63                                             
CONECT   25   16   27   26                                                  
CONECT   26   25                                                            
CONECT   27   29   28   25                                                  
CONECT   28   27   64   65   66                                             
CONECT   29   27   32   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   67   68   69                                             
CONECT   32   29   15   33                                                  
CONECT   33   32                                                            
CONECT   34   35   36   11                                                  
CONECT   35   34                                                            
CONECT   36   38   34   37                                                  
CONECT   37   36   70   71   72                                             
CONECT   38   36   41   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   73   74   75                                             
CONECT   41   42   38   10                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    1.9949   -0.4539    3.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -1.3435    2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.0151    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -2.0450    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.3675    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    0.6183   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.2576    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661    2.6232    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    2.8806   -0.2023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7973    2.3999   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.4325   -2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.7848   -1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    1.7194   -0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0704    0.9858   -0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6505   -0.1870    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.0344    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    1.2977    2.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    2.4629    1.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6512    3.1497    1.2642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0234    4.4926    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    5.5507    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    2.2750    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    2.0130    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    1.5913    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.1728    2.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8437   -1.0170    4.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -2.4998    2.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -3.5928    3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.6769    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995   -3.9326    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -4.3788   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.5253    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.6600   -1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    0.9574   -3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.1045   -4.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    1.5229   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.9156   -5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    2.5003   -3.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.0229   -3.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    3.0490   -2.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    3.0840   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1022   -1.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.9805    4.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.2030    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.4678    3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -2.3876    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -2.1220   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.7774   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -3.0386    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    2.8941    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    3.2466    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    3.9656   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419   -0.1350   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    0.5062   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    2.5549   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.6509   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.1930    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.5470    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    3.2198    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    3.3264    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    0.7163    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.3558    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655    2.4083    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -3.3194    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -3.7671    4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -4.5449    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -4.0639   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052   -4.0416   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -5.4729   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.1617   -5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.3428   -5.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    1.0723   -6.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.1585   -2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    3.0660   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    3.9592   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  2  0
 11 10  2  0
 29 32  1  0
 32 15  1  0
 34 35  2  0
 32 33  2  0
 27 28  1  0
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 36 38  2  0
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  9  8  1  0
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  8  7  1  0
 22 19  1  0
  7  5  1  0
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  5  3  1  0
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  3  4  1  0
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 23 24  1  0
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 15 16  2  0
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  3  2  2  0
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  2 46  1  0
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  2  1  1  0
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 20 21  3  0
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  8 50  1  0
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  4 48  1  0
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 37 70  1  0
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 24 61  1  0
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 24 63  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₃N₃O₈

Average Mass

575.6180 Da

Monoisotopic Mass

575.22677 Da

IUPAC Name

[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C(=O)OC([H])([H])[C@]1([H])N2[C@@]([H])(C#N)[C@@]3([H])N(C([H])([H])[H])[C@]([H])(C4=C(C(=O)C(=C(OC([H])([H])[H])C4=O)C([H])([H])[H])C3([H])[H])[C@]2([H])C([H])([H])C2=C1C(=O)C(OC([H])([H])[H])=C(C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H33N3O8/c1-8-13(2)31(39)42-12-21-22-16(25(35)14(3)29(40-6)27(22)37)10-19-24-23-17(26(36)15(4)30(41-7)28(23)38)9-18(33(24)5)20(11-32)34(19)21/h8,18-21,24H,9-10,12H2,1-7H3/b13-8-/t18-,19-,20-,21-,24-/m0/s1

InChI Key

QOGBZZDZYZICFV-NZDGDHNMSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jorunna funebris	LOTUS Database	35616633
Xestospongia sp.	JEOL database	Tatsukawa, M., et al, Tetrahedron, 68, 7422 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
Fatty acid ester
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Fatty acyl
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Alpha-aminonitrile
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Ketone
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Cyanide
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.25	ALOGPS
logP	2.69	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	143.31 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.85 m³·mol⁻¹	ChemAxon
Polarizability	57.98 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

16738368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10483239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chamni S, Sirimangkalakitti N, Chanvorachote P, Suwanborirux K, Saito N: Chemistry of Renieramycins. Part 19: Semi-Syntheses of 22-O-Amino Ester and Hydroquinone 5-O-Amino Ester Derivatives of Renieramycin M and Their Cytotoxicity against Non-Small-Cell Lung Cancer Cell Lines. Mar Drugs. 2020 Aug 10;18(8). pii: md18080418. doi: 10.3390/md18080418. [PubMed:32785022 ]
Zheng Y, Li XD, Sheng PZ, Yang HD, Wei K, Yang YR: Asymmetric Total Syntheses of (-)-Fennebricin A, (-)-Renieramycin J, (-)-Renieramycin G, (-)-Renieramycin M, and (-)- Jorunnamycin A via C-H Activation. Org Lett. 2020 Jun 5;22(11):4489-4493. doi: 10.1021/acs.orglett.0c01493. Epub 2020 May 21. [PubMed:32437173 ]
Tun JO, Salvador-Reyes LA, Velarde MC, Saito N, Suwanborirux K, Concepcion GP: Synergistic Cytotoxicity of Renieramycin M and Doxorubicin in MCF-7 Breast Cancer Cells. Mar Drugs. 2019 Sep 16;17(9). pii: md17090536. doi: 10.3390/md17090536. [PubMed:31527453 ]
Maiuthed A, Pinkhien T, Chamni S, Suwanborirux K, Saito N, Petpiroon N, Chanvorachote P: Apoptosis-inducing Effect of Hydroquinone 5-O-Cinnamoyl Ester Analog of Renieramycin M on Non-small Cell Lung Cancer Cells. Anticancer Res. 2017 Nov;37(11):6259-6267. doi: 10.21873/anticanres.12077. [PubMed:29061809 ]
Chamni S, Sirimangkalakitti N, Chanvorachote P, Saito N, Suwanborirux K: Chemistry of Renieramycins. 17. A New Generation of Renieramycins: Hydroquinone 5-O-Monoester Analogues of Renieramycin M as Potential Cytotoxic Agents against Non-Small-Cell Lung Cancer Cells. J Nat Prod. 2017 May 26;80(5):1541-1547. doi: 10.1021/acs.jnatprod.7b00068. Epub 2017 May 1. [PubMed:28459574 ]
Tatsukawa, M., et al. (2012). Tatsukawa, M., et al, Tetrahedron, 68, 7422 (2012). Tetrahedron.

Showing NP-Card for renieramycin M (NP0041581)

MOL for NP0041581 (renieramycin M)

3D MOL for NP0041581 (renieramycin M)

3D SDF for NP0041581 (renieramycin M)

3D-SDF for NP0041581 (renieramycin M)

PDB for NP0041581 (renieramycin M)

3D PDB for NP0041581 (renieramycin M)

SMILES for NP0041581 (renieramycin M)

INCHI for NP0041581 (renieramycin M)

Structure for NP0041581 (renieramycin M)

3D Structure for NP0041581 (renieramycin M)