NP-MRD: Showing NP-Card for Daedaleaside E (NP0005915)

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Record Information

Version

2.0

Created at

2020-12-09 03:01:59 UTC

Updated at

2021-07-15 16:53:20 UTC

NP-MRD ID

NP0005915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Daedaleaside E

Provided By

NPAtlas

Description

(3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Daedaleaside E is found in Daedalea dickinsii. Based on a literature review very few articles have been published on (3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

114118  0  0  0  0            999 V2000
   -3.1351   -3.8558   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -4.1782   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -4.0021   -1.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5589   -2.9591   -0.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8221   -1.5548   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2390   -1.1404   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.7403   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.1060   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.5399   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0437    1.8159   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    2.1640   -0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8137    1.7709    0.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1723    2.0699    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195    3.3305    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1528    3.6042    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824    4.3182    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    1.4357   -1.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4171    2.1896   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.4530   -2.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3073    0.9113   -3.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.5875   -2.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2260    1.0940   -3.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.5309    0.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0501   -0.5902    1.6636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5588    0.5729    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.5365    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    1.8096    3.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -0.5936    3.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -0.6629    2.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146    0.2415    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6224    1.6611    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.2031    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.9093   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.3187   -1.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5619    0.8505   -1.2452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3874   -0.2997   -0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1387   -1.4418   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    1.3329   -0.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7871    0.8135   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    2.8508   -0.4580 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7849    3.3392   -0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8044    2.2701   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    2.3853   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436    1.0337    0.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0508    1.2247    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -0.1618    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.8533    0.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7505   -0.5865    1.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3295   -0.5602    1.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3342   -4.7955   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8077   -6.2357   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -4.9313   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -3.4540   -3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -3.9695   -2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -3.8865   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -5.0287   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -3.1684    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -3.2453   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.4307   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -0.2024   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.2463   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.6923    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    2.3878    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308    3.6969    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8156    2.7923    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4512    4.5795    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666    0.3987   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    2.9736   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    2.4886   -3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    1.3898   -4.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.4396   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    1.7695   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.4637   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.4450    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    2.1860    4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    1.6988    4.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    2.6032    2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -1.6943    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.2252    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.3867    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.9932    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    1.7959    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    2.4433   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.9459   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.4182   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.6766   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.1589   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -1.8802   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -1.0647   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    1.5199   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    0.8488   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.2049   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    3.1882   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    3.2832    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    3.7139    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    4.2204   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276    1.6048    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.2188    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    1.8834    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908   -0.7341    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119   -0.8881   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071    0.1707   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.4619    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.1981    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.9177    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.5734    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.0300    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -4.3605    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -6.2584    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -6.6015   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -6.8883    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -3.9411   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -5.6002   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -5.4879    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 33 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 21  9  1  0  0  0  0
 36 23  1  0  0  0  0
 47 38  1  0  0  0  0
 36 30  1  0  0  0  0
 49 32  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  6  0  0  0
  9 60  1  1  0  0  0
 11 61  1  1  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 17 67  1  1  0  0  0
 18 68  1  0  0  0  0
 19 69  1  6  0  0  0
 20 70  1  0  0  0  0
 21 71  1  6  0  0  0
 22 72  1  0  0  0  0
 23 73  1  6  0  0  0
 24 74  1  6  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 47103  1  1  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49106  1  0  0  0  0
 49107  1  0  0  0  0
 50108  1  1  0  0  0
 51109  1  0  0  0  0
 51110  1  0  0  0  0
 51111  1  0  0  0  0
 52112  1  0  0  0  0
 52113  1  0  0  0  0
 52114  1  0  0  0  0
M  END

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -3.1351   -3.8558   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -4.1782   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -4.0021   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -2.9591   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.5548   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2390   -1.1404   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.7403   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.1060   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.5399   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0437    1.8159   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    2.1640   -0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8137    1.7709    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    2.0699    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195    3.3305    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1528    3.6042    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824    4.3182    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    1.4357   -1.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4171    2.1896   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.4530   -2.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3073    0.9113   -3.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119023D          

114118  0  0  0  0            999 V2000
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    2.4063    2.3867    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9769    2.4433   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.9459   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5084   -1.8802   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -1.0647   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    1.5199   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    0.8488   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.2049   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6118    3.2832    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8614   -6.2584    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2149   -3.9411   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -5.6002   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -5.4879    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
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 21  9  1  0  0  0  0
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 52114  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3(C4=C(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O11/c1-21(2)22(3)11-12-25(36(48)52-37-35(47)34(46)33(45)29(51-37)20-49-23(4)42)32-28(50-24(5)43)19-41(10)27-13-14-30-38(6,7)31(44)16-17-39(30,8)26(27)15-18-40(32,41)9/h21,25,28-30,32-35,37,45-47H,3,11-20H2,1-2,4-10H3/t25-,28-,29-,30+,32+,33-,34+,35-,37-,39-,40-,41+/m1/s1

> <INCHI_KEY>
RUAKGNYESYUQPT-HOQFIIGFSA-N

> <FORMULA>
C41H62O11

> <MOLECULAR_WEIGHT>
730.936

> <EXACT_MASS>
730.429212816

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.04471051725466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.856296340666666

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.209166235500806

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197706024583626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649105219097734

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
191.2165000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -3.1351   -3.8558   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -4.1782   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -4.0021   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -2.9591   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.5548   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2390   -1.1404   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.7403   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.1060   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.5399   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0437    1.8159   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    2.1640   -0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8137    1.7709    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1723    2.0699    1.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195    3.3305    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1528    3.6042    1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824    4.3182    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2592    1.4357   -1.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4171    2.1896   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    1.4530   -2.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3073    0.9113   -3.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.5875   -2.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2260    1.0940   -3.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -0.5309    0.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0501   -0.5902    1.6636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5588    0.5729    2.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    0.5365    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    1.8096    3.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -0.5936    3.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426   -0.6629    2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.2415    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6224    1.6611    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632    0.2031    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.9093   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.3187   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    0.8505   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -0.2997   -0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1387   -1.4418   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    1.3329   -0.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7871    0.8135   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    2.8508   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    3.3392   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    2.2701   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    2.3853   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436    1.0337    0.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0508    1.2247    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787   -0.1618    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.8533    0.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7505   -0.5865    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -0.5602    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -4.7955   -0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8077   -6.2357   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -4.9313   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -3.4540   -3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018   -3.9695   -2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -3.8865   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -5.0287   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -3.1684    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -3.2453   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.4307   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -0.2024   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.2463   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.6923    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    2.3878    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308    3.6969    2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8156    2.7923    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4512    4.5795    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666    0.3987   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    2.9736   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    2.4886   -3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    1.3898   -4.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.4396   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    1.7695   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    0.4637   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.4450    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    2.1860    4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    1.6988    4.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    2.6032    2.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -1.6943    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -0.2252    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.3867    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.9932    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    1.7959    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    2.4433   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    0.9459   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.4182   -2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.6766   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.1589   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -1.8802   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -1.0647   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    1.5199   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8801    0.8488   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.2049   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    3.1882   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    3.2832    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    3.7139    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    4.2204   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276    1.6048    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.2188    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    1.8834    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908   -0.7341    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119   -0.8881   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071    0.1707   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.4619    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -1.1981    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.9177    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.5734    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    0.0300    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -4.3605    0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -6.2584    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036   -6.6015   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -6.8883    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -3.9411   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -5.6002   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -5.4879    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 33 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  1
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
  2 50  1  0
 50 51  1  0
 50 52  1  0
 21  9  1  0
 36 23  1  0
 47 38  1  0
 36 30  1  0
 49 32  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  6
  9 60  1  1
 11 61  1  1
 12 62  1  0
 12 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  6
 22 72  1  0
 23 73  1  6
 24 74  1  6
 27 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 47103  1  1
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 50108  1  1
 51109  1  0
 51110  1  0
 51111  1  0
 52112  1  0
 52113  1  0
 52114  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      -3.135  -3.856  -2.459  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.519  -4.178  -1.337  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.093  -4.002  -1.190  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.559  -2.959  -0.258  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.822  -1.555  -0.544  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.239  -1.140  -0.537  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.203  -1.740  -0.063  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.566   0.106  -1.143  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.902   0.540  -1.157  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.044   1.816  -0.605  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.384   2.164  -0.500  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.814   1.771   0.917  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.172   2.070   1.161  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.720   3.330   1.105  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.153   3.604   1.367  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.982   4.318   0.816  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.259   1.436  -1.495  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.417   2.190  -1.680  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.518   1.453  -2.833  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.307   0.911  -3.829  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.299   0.588  -2.640  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.226   1.094  -3.403  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.010  -0.531   0.170  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.050  -0.590   1.664  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.559   0.573   2.280  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.587   0.537   3.229  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.031   1.810   3.800  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.041  -0.594   3.510  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.443  -0.663   2.042  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.015   0.242   1.027  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.622   1.661   1.300  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.463   0.203   0.805  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.875   0.909  -0.256  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.959   1.319  -1.349  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.562   0.851  -1.245  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.387  -0.300  -0.272  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.139  -1.442  -0.847  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.301   1.333  -0.405  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.787   0.814  -1.724  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.409   2.851  -0.458  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.785   3.339  -0.069  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.804   2.270  -0.072  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.836   2.385  -0.685  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.544   1.034   0.698  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.051   1.225   2.136  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.279  -0.162   0.135  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.064   0.853   0.776  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.750  -0.587   1.141  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.330  -0.560   1.705  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.334  -4.795  -0.252  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.808  -6.236  -0.135  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.784  -4.931  -0.672  0.00  0.00           C+0
HETATM   53  H   UNK     0      -2.550  -3.454  -3.274  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.202  -3.970  -2.617  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.576  -3.886  -2.202  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.684  -5.029  -0.875  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.030  -3.168   0.782  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.494  -3.245  -0.068  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.553  -1.431  -1.674  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.530  -0.202  -0.672  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.550   3.246  -0.669  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.630   0.692   1.074  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.188   2.388   1.611  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.331   3.697   2.459  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.816   2.792   0.987  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.451   4.580   0.918  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.467   0.399  -1.211  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.243   2.974  -2.250  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.213   2.489  -3.087  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.113   1.390  -4.694  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.476  -0.440  -2.983  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.781   1.770  -2.798  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.538   0.464  -0.068  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.604  -1.445   2.071  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.334   2.186   4.596  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.013   1.699   4.287  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.035   2.603   2.998  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.812  -1.694   2.031  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.561  -0.225   3.040  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.406   2.387   0.955  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.671   1.993   0.907  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.595   1.796   2.417  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.977   2.443  -1.375  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.432   0.946  -2.300  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.249   0.418  -2.245  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.839   1.677  -1.087  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.563  -2.159  -0.147  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.508  -1.880  -1.658  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.032  -1.065  -1.426  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.378   1.520  -2.506  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.880   0.849  -1.854  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.402  -0.205  -1.955  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.251   3.188  -1.524  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.612   3.283   0.147  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.693   3.714   0.984  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.083   4.220  -0.672  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.228   1.605   2.785  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.313   0.219   2.523  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.939   1.883   2.142  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.791  -0.734   0.937  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.612  -0.888  -0.374  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.107   0.171  -0.558  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.703   1.462   1.656  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.693  -1.198   0.227  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.477  -0.918   1.883  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.007  -1.573   1.933  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.419   0.030   2.664  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.192  -4.361   0.734  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.861  -6.258   0.409  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.704  -6.601  -1.174  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.595  -6.888   0.328  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.215  -3.941  -0.848  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.834  -5.600  -1.555  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.309  -5.488   0.148  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   55   56                                             
CONECT    4    3    5   57   58                                             
CONECT    5    4    6   23   59                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21   60                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   17   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   64   65   66                                             
CONECT   16   14                                                            
CONECT   17   11   18   19   67                                             
CONECT   18   17   68                                                       
CONECT   19   17   20   21   69                                             
CONECT   20   19   70                                                       
CONECT   21   19   22    9   71                                             
CONECT   22   21   72                                                       
CONECT   23    5   24   36   73                                             
CONECT   24   23   25   29   74                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   75   76   77                                             
CONECT   28   26                                                            
CONECT   29   24   30   78   79                                             
CONECT   30   29   31   32   36                                             
CONECT   31   30   80   81   82                                             
CONECT   32   30   33   49                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   83   84                                             
CONECT   35   34   36   85   86                                             
CONECT   36   35   37   23   30                                             
CONECT   37   36   87   88   89                                             
CONECT   38   33   39   40   47                                             
CONECT   39   38   90   91   92                                             
CONECT   40   38   41   93   94                                             
CONECT   41   40   42   95   96                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46   47                                             
CONECT   45   44   97   98   99                                             
CONECT   46   44  100  101  102                                             
CONECT   47   44   48   38  103                                             
CONECT   48   47   49  104  105                                             
CONECT   49   48   32  106  107                                             
CONECT   50    2   51   52  108                                             
CONECT   51   50  109  110  111                                             
CONECT   52   50  112  113  114                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  236    0
END

RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -3.1351   -3.8558   -2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -4.1782   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0925   -4.0021   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2028   -1.7403   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664    0.1060   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.5399   -1.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0437    1.8159   -0.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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 46101  1  0
 46102  1  0
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 48104  1  0
 48105  1  0
 49106  1  0
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 50108  1  1
 51109  1  0
 51110  1  0
 51111  1  0
 52112  1  0
 52113  1  0
 52114  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,4S,5S,6R)-6-[(Acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid	Generator

Chemical Formula

C₄₁H₆₂O₁₁

Average Mass

730.9360 Da

Monoisotopic Mass

730.42921 Da

IUPAC Name

(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)OC(C)=O)C(=O)OC1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H62O11/c1-21(2)22(3)11-12-25(36(48)52-37-35(47)34(46)33(45)29(51-37)20-49-23(4)42)32-28(50-24(5)43)19-41(10)27-13-14-30-38(6,7)31(44)16-17-39(30,8)26(27)15-18-40(32,41)9/h21,25,28-30,32-35,37,45-47H,3,11-20H2,1-2,4-10H3/t25-,28-,29-,30+,32+,33-,34+,35-,37?,39-,40-,41+/m1/s1

InChI Key

RUAKGNYESYUQPT-HOQFIIGFSA-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
Daedalea dickinsii	NPAtlas	15974617

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
3-oxosteroid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Tricarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
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	4.38	ALOGPS
logP	4.86	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	191.22 m³·mol⁻¹	ChemAxon
Polarizability	81.04 Å³	ChemAxon
Number of Rings	5	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

NPA009595

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585756

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Daedaleaside E (NP0005915)

MOL for NP0005915 (Daedaleaside E)

3D MOL for NP0005915 (Daedaleaside E)

3D SDF for NP0005915 (Daedaleaside E)

3D-SDF for NP0005915 (Daedaleaside E)

PDB for NP0005915 (Daedaleaside E)

3D PDB for NP0005915 (Daedaleaside E)

SMILES for NP0005915 (Daedaleaside E)

INCHI for NP0005915 (Daedaleaside E)

Structure for NP0005915 (Daedaleaside E)

3D Structure for NP0005915 (Daedaleaside E)