NP-MRD: Showing NP-Card for Conoideocrellide D (NP0009902)

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Record Information

Version

2.0

Created at

2021-01-05 19:36:16 UTC

Updated at

2021-07-15 17:04:35 UTC

NP-MRD ID

NP0009902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conoideocrellide D

Provided By

NPAtlas

Description

Conoideocrellide D is found in Conoideocrella and Conoideocrella tenuis. Based on a literature review very few articles have been published on (2R)-2-{[(2R)-2-[(2-{[(2S)-2-{[(2S)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-hydroxy-N-[(2R)-3-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}phenyl)-1-methoxy-1-oxopropan-2-yl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

109111  0  0  0  0            999 V2000
    7.4821    0.7955    3.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    0.9086    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.5794    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    2.0532    4.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    1.7829    1.9899 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.4258    1.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8606   -0.1995    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.2462   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.3577   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -1.4233   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.0543   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.6926   -2.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8283   -2.6191   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807   -3.6433   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112   -4.0129   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240   -4.5066   -2.4528 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3359   -4.5051   -1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -1.8676    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -1.2637    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.5382    2.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.7026    2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.1602    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    3.5433    2.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3803    4.9177    3.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6037    5.7090    3.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    3.5242    2.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    2.4922    2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    1.5129    3.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    2.4128    2.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0412    2.7954    0.6069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3107    2.0407   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.4606   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    1.7447   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.5717   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.1448   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    0.1575   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.8907   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.1112    2.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    0.8473    3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    1.8251    4.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.3890    3.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7048   -1.4117    2.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -1.1657    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -0.0856    1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -2.2308    0.5113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8004   -2.6490    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.7691   -0.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246   -2.4054   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5477   -3.3532   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -1.9875   -2.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0551   -2.7437   -2.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2949   -0.5271   -2.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0796   -0.0124   -3.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4667   -0.0658   -3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2513    0.4274   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6006    0.9903   -5.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2395    1.0407   -5.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4739    0.5489   -4.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    0.4815    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.7490    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298    0.0442    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    2.2813    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.5908    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.2394    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    1.0888   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    0.0019   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175   -1.6093   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2012   -0.6767   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -2.4356   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   -4.9710   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137   -3.2915    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   -4.3144   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974   -4.1533   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351   -5.5468   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -5.2743   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -2.7167    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.6383    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.0569    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    3.0334    3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    5.3435    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    4.8100    3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    5.4601    4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    4.3447    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    3.1221    2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    3.8989    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    2.7945    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    3.3667   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    2.1090   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.8622   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -0.7513   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    0.5275   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    0.3515    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222   -0.2441    3.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.8109    4.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -2.2927    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -3.1477    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -3.0471    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.8823   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -3.5469   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -0.9930   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077   -2.1475   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4925   -2.6755   -3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8621   -0.3481   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680    0.1193   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9678   -0.4910   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3229    0.3949   -4.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2074    1.3769   -6.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7210    1.4743   -6.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.6155   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  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
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 19  7  1  0  0  0  0
 37 31  1  0  0  0  0
 58 53  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  5 62  1  6  0  0  0
  6 63  1  0  0  0  0
  6 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 13 69  1  0  0  0  0
 15 70  1  0  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 16 73  1  0  0  0  0
 16 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 76  1  0  0  0  0
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 23 79  1  1  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  0  0  0  0
 26 83  1  0  0  0  0
 29 84  1  1  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 35 89  1  0  0  0  0
 36 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 42 95  1  0  0  0  0
 45 96  1  1  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47100  1  0  0  0  0
 50101  1  6  0  0  0
 51102  1  0  0  0  0
 52103  1  0  0  0  0
 52104  1  0  0  0  0
 54105  1  0  0  0  0
 55106  1  0  0  0  0
 56107  1  0  0  0  0
 57108  1  0  0  0  0
 58109  1  0  0  0  0
M  END

     RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    7.4821    0.7955    3.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    0.9086    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.5794    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    2.0532    4.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    1.7829    1.9899 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.4258    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -0.1995    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.2462   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.3577   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -1.4233   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.0543   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.6926   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -2.6191   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807   -3.6433   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112   -4.0129   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240   -4.5066   -2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359   -4.5051   -1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -1.8676    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -1.2637    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.5382    2.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.7026    2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.1602    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    3.5433    2.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3803    4.9177    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    5.7090    3.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    3.5242    2.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    2.4922    2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    1.5129    3.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    2.4128    2.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0412    2.7954    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    2.0407   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012120353D          

109111  0  0  0  0            999 V2000
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   -7.3077   -2.1475   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3229    0.3949   -4.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2074    1.3769   -6.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7210    1.4743   -6.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.6155   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 19  7  1  0  0  0  0
 37 31  1  0  0  0  0
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  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
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 56107  1  0  0  0  0
 57108  1  0  0  0  0
 58109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])O[H])C([H])=C1[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H51N5O12/c1-25(23-47)17-18-58-31-15-11-29(12-16-31)20-33(41(56)57-3)45-39(54)34(24-48)46-38(53)32(19-28-9-13-30(49)14-10-28)44-36(51)22-42-37(52)26(2)43-40(55)35(50)21-27-7-5-4-6-8-27/h4-17,26,32-35,47-50H,18-24H2,1-3H3,(H,42,52)(H,43,55)(H,44,51)(H,45,54)(H,46,53)/b25-17+/t26-,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
WVTCLNOGGTVDPI-AHWJTRECSA-N

> <FORMULA>
C41H51N5O12

> <MOLECULAR_WEIGHT>
805.882

> <EXACT_MASS>
805.353422102

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11792629543547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(2R)-3-hydroxy-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-3-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}phenyl)propanoate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
-0.03598720900000041

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.440639240669954

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497138339329736

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844399927343913

> <JCHEM_POLAR_SURFACE_AREA>
261.95

> <JCHEM_REFRACTIVITY>
210.33970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-[(2R)-3-hydroxy-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-3-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}phenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    7.4821    0.7955    3.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    0.9086    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.5794    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    2.0532    4.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    1.7829    1.9899 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.4258    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -0.1995    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.2462   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.3577   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -1.4233   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.0543   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.6926   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -2.6191   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807   -3.6433   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112   -4.0129   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3240   -4.5066   -2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3359   -4.5051   -1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6069   -1.8676    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -1.2637    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193    2.5382    2.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.7026    2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.1602    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    3.5433    2.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3803    4.9177    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    5.7090    3.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    3.5242    2.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    2.4922    2.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    1.5129    3.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    2.4128    2.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0412    2.7954    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    2.0407   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.4606   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    1.7447   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    0.5717   -2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.1448   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893    0.1575   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.8907   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.1112    2.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    0.8473    3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    1.8251    4.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.3890    3.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -1.4117    2.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -1.1657    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -0.0856    1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117   -2.2308    0.5113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8004   -2.6490    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -1.7691   -0.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1246   -2.4054   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5477   -3.3532   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -1.9875   -2.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0551   -2.7437   -2.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2949   -0.5271   -2.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796   -0.0124   -3.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4667   -0.0658   -3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2513    0.4274   -4.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6006    0.9903   -5.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2395    1.0407   -5.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4739    0.5489   -4.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    0.4815    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.7490    4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298    0.0442    4.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    2.2813    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.5908    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -0.2394    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    1.0888   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    0.0019   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0175   -1.6093   -3.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2012   -0.6767   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3882   -2.4356   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   -4.9710   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137   -3.2915    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   -4.3144   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974   -4.1533   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9351   -5.5468   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178   -5.2743   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -2.7167    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -1.6383    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.0569    3.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    3.0334    3.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391    5.3435    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    4.8100    3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    5.4601    4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    4.3447    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    3.1221    2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    3.8989    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    2.7945    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    3.3667   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    2.1090   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.8622   -2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -0.7513   -2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    0.5275   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    0.3515    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222   -0.2441    3.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.8109    4.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -2.2927    2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -3.1477    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -3.0471    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.8823   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -3.5469   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -0.9930   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077   -2.1475   -3.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4925   -2.6755   -3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8621   -0.3481   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3680    0.1193   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9678   -0.4910   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3229    0.3949   -4.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2074    1.3769   -6.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7210    1.4743   -6.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3816    0.6155   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 29 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 19  7  1  0
 37 31  1  0
 58 53  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  6
  6 63  1  0
  6 64  1  0
  8 65  1  0
  9 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 15 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 18 76  1  0
 19 77  1  0
 20 78  1  0
 23 79  1  1
 24 80  1  0
 24 81  1  0
 25 82  1  0
 26 83  1  0
 29 84  1  1
 30 85  1  0
 30 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 45 96  1  1
 46 97  1  0
 46 98  1  0
 46 99  1  0
 47100  1  0
 50101  1  6
 51102  1  0
 52103  1  0
 52104  1  0
 54105  1  0
 55106  1  0
 56107  1  0
 57108  1  0
 58109  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.482   0.796   3.564  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.474   0.909   2.560  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.302   1.579   2.903  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.199   2.053   4.105  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.187   1.783   1.990  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.683   0.426   1.443  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.861  -0.200   0.766  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.301   0.246  -0.464  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.374  -0.358  -1.103  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.048  -1.423  -0.550  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.122  -2.054  -1.132  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.720  -1.693  -2.340  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.828  -2.619  -2.700  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.181  -3.643  -1.982  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.511  -4.013  -0.717  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.324  -4.507  -2.453  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.336  -4.505  -1.500  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.607  -1.868   0.672  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.531  -1.264   1.317  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.119   2.538   2.554  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.804   2.703   2.134  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.378   2.160   1.097  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.814   3.543   2.915  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.380   4.918   3.072  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.604   5.709   3.896  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.495   3.524   2.348  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.443   2.492   2.531  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.019   1.513   3.258  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.801   2.413   2.014  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.041   2.795   0.607  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.311   2.041  -0.409  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.072   2.461  -0.835  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.368   1.745  -1.769  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.848   0.572  -2.336  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.110  -0.145  -3.281  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.089   0.158  -1.907  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.799   0.891  -0.958  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.405   1.111   2.307  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.143   0.847   3.458  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.258   1.825   4.290  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.805  -0.389   3.860  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.705  -1.412   2.823  0.00  0.00           N+0
HETATM   43  C   UNK     0      -5.300  -1.166   1.563  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.903  -0.086   1.294  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.212  -2.231   0.511  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.800  -2.649   0.279  0.00  0.00           C+0
HETATM   47  N   UNK     0      -5.912  -1.769  -0.660  0.00  0.00           N+0
HETATM   48  C   UNK     0      -7.125  -2.405  -1.037  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.548  -3.353  -0.335  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.913  -1.988  -2.231  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.055  -2.744  -2.334  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.295  -0.527  -2.111  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.080  -0.012  -3.233  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.467  -0.066  -3.197  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.251   0.427  -4.231  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.601   0.990  -5.331  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.239   1.041  -5.366  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.474   0.549  -4.335  0.00  0.00           C+0
HETATM   59  H   UNK     0       8.431   0.482   3.077  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.636   1.749   4.092  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.130   0.044   4.303  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.527   2.281   1.038  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.909   0.591   0.680  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.359  -0.239   2.239  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.792   1.089  -0.941  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.720   0.002  -2.084  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.018  -1.609  -3.199  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.201  -0.677  -2.168  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.388  -2.436  -3.637  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.954  -4.971  -0.308  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.614  -3.292   0.094  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.448  -4.314  -0.937  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.697  -4.153  -3.414  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.935  -5.547  -2.584  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.918  -5.274  -1.556  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.063  -2.717   1.207  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.192  -1.638   2.291  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.424   3.057   3.474  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.762   3.033   3.906  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.439   5.343   2.034  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.419   4.810   3.481  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.764   5.460   4.856  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.788   4.345   1.739  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.471   3.122   2.642  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.798   3.899   0.497  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.165   2.795   0.433  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.614   3.367  -0.441  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.626   2.109  -2.089  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.531  -0.862  -2.924  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.508  -0.751  -2.330  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.761   0.528  -0.666  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.254   0.352   1.610  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.922  -0.244   3.992  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.469  -0.811   4.841  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.216  -2.293   2.997  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.763  -3.148   0.879  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.426  -3.047   1.273  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.135  -1.882  -0.142  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.734  -3.547  -0.399  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.528  -0.993  -1.212  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.308  -2.147  -3.144  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.492  -2.676  -3.209  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.862  -0.348  -1.165  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.368   0.119  -2.041  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.968  -0.491  -2.358  0.00  0.00           H+0
HETATM  106  H   UNK     0     -12.323   0.395  -4.229  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.207   1.377  -6.140  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.721   1.474  -6.219  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.382   0.616  -4.422  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20   62                                             
CONECT    6    5    7   63   64                                             
CONECT    7    6    8   19                                                  
CONECT    8    7    9   65                                                  
CONECT    9    8   10   66                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   67   68                                             
CONECT   13   12   14   69                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   70   71   72                                             
CONECT   16   14   17   73   74                                             
CONECT   17   16   75                                                       
CONECT   18   10   19   76                                                  
CONECT   19   18    7   77                                                  
CONECT   20    5   21   78                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26   79                                             
CONECT   24   23   25   80   81                                             
CONECT   25   24   82                                                       
CONECT   26   23   27   83                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38   84                                             
CONECT   30   29   31   85   86                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33   87                                                  
CONECT   33   32   34   88                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   89                                                       
CONECT   36   34   37   90                                                  
CONECT   37   36   31   91                                                  
CONECT   38   29   39   92                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   93   94                                             
CONECT   42   41   43   95                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   96                                             
CONECT   46   45   97   98   99                                             
CONECT   47   45   48  100                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52  101                                             
CONECT   51   50  102                                                       
CONECT   52   50   53  103  104                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55  105                                                  
CONECT   55   54   56  106                                                  
CONECT   56   55   57  107                                                  
CONECT   57   56   58  108                                                  
CONECT   58   57   53  109                                                  
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
CONECT  109   58                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  222    0
END

RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
    7.4821    0.7955    3.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742    0.9086    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.5794    2.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    2.0532    4.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    1.7829    1.9899 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.4258    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -0.1995    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    0.2462   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.3577   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -1.4233   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.0543   -1.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -1.6926   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -2.6191   -2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807   -3.6433   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2R)-2-[(2-{[(2S)-2-{[(2S)-1,2-dihydroxy-3-phenylpropylidene]amino}-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-hydroxy-N-[(2R)-3-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}phenyl)-1-methoxy-1-oxopropan-2-yl]propanimidate	Generator

Chemical Formula

C₄₁H₅₁N₅O₁₂

Average Mass

805.8820 Da

Monoisotopic Mass

805.35342 Da

IUPAC Name

methyl (2R)-2-[(2R)-3-hydroxy-2-[(2R)-2-{2-[(2S)-2-[(2S)-2-hydroxy-3-phenylpropanamido]propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]propanamido]-3-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}phenyl)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](CC1=CC=C(OC\C=C(/C)CO)C=C1)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C41H51N5O12/c1-25(23-47)17-18-58-31-15-11-29(12-16-31)20-33(41(56)57-3)45-39(54)34(24-48)46-38(53)32(19-28-9-13-30(49)14-10-28)44-36(51)22-42-37(52)26(2)43-40(55)35(50)21-27-7-5-4-6-8-27/h4-17,26,32-35,47-50H,18-24H2,1-3H3,(H,42,52)(H,43,55)(H,44,51)(H,45,54)(H,46,53)/b25-17+/t26-,32+,33+,34+,35-/m0/s1

InChI Key

WVTCLNOGGTVDPI-AHWJTRECSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Conoideocrella	NPAtlas	21473608
Conoideocrella tenuis	LOTUS Database	35616633

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	1.76	ALOGPS
logP	-0.036	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	261.95 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	210.34 m³·mol⁻¹	ChemAxon
Polarizability	85.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006512

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Conoideocrellide D (NP0009902)

MOL for NP0009902 (Conoideocrellide D)

3D MOL for NP0009902 (Conoideocrellide D)

3D SDF for NP0009902 (Conoideocrellide D)

3D-SDF for NP0009902 (Conoideocrellide D)

PDB for NP0009902 (Conoideocrellide D)

3D PDB for NP0009902 (Conoideocrellide D)

SMILES for NP0009902 (Conoideocrellide D)

INCHI for NP0009902 (Conoideocrellide D)

Structure for NP0009902 (Conoideocrellide D)

3D Structure for NP0009902 (Conoideocrellide D)