NP-MRD: Showing NP-Card for 12-O-acetyl-2-epi-ingol 3,8-dibenzoate (NP0034453)

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Record Information

Version

2.0

Created at

2021-06-20 18:10:44 UTC

Updated at

2021-06-30 00:04:50 UTC

NP-MRD ID

NP0034453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-acetyl-2-epi-ingol 3,8-dibenzoate

Provided By

JEOL Database JEOL Logo

Description

12-O-acetyl-2-epi-ingol 3,8-dibenzoate is found in Euphorbia royleana. 12-O-acetyl-2-epi-ingol 3,8-dibenzoate was first documented in 2009 (Li, X. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120103D          

 85 90  0  0  0  0            999 V2000
    0.6028    3.5651   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    3.7177   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    4.7835   -1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    2.5015   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    2.4858   -0.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2355    2.9475    0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5452    3.4758    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    1.8517    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.0190    2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    1.8974    1.9819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3181    2.6588    3.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3426    1.7028    3.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6722    0.8048    4.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.8695    2.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9862    1.5594    1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    1.4249    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.8195    3.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391    2.1443    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
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M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    0.6028    3.5651   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7583    1.7242    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.2035    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -3.1054   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.7439   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.0743    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.6549   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.5797   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5092   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.4636   -6.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -4.5566   -7.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -6.1841   -6.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -5.7164   -4.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6367   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.0423   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.9433    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.5433   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -0.7232   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -0.8847   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.9226   -3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    2.0028   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.6246   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
  5  4  1  0
  6  5  1  0
 41 42  1  0
 40 42  1  0
 10  8  1  0
  4  2  1  0
  5 41  1  0
  2  1  1  0
 26 28  1  0
  2  3  2  0
 28 30  1  0
  6  7  1  0
 30 40  1  0
 42 43  1  1
 40 41  1  0
 42 44  1  0
 24 25  1  0
 15 16  1  0
 16 18  1  0
  8  9  2  0
 16 17  2  0
 10 11  1  0
 31 32  1  0
 12 13  1  0
 32 34  1  0
 11 12  1  0
 32 33  2  0
 14 15  1  0
 26 27  1  0
 12 14  1  0
 10 45  1  6
 18 19  2  0
 24 45  1  6
 19 20  1  0
 14 24  1  0
 20 21  2  0
 28 29  1  0
 21 22  1  0
 25 26  2  0
 22 23  2  0
 23 18  1  0
 30 31  1  0
 34 35  2  0
 24 10  1  0
 35 36  1  0
 40 78  1  1
 36 37  2  0
 37 38  1  0
 41 79  1  1
 38 39  2  0
 39 34  1  0
  6 50  1  6
 25 66  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  1
 14 60  1  1
  5 49  1  6
 28 70  1  1
 30 72  1  6
 13 57  1  0
 13 58  1  0
 13 59  1  0
 29 71  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  7 51  1  0
  7 52  1  0
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 43 80  1  0
 43 81  1  0
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 27 67  1  0
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 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
M  END


  Mrv1652306202120103D          

 85 90  0  0  0  0            999 V2000
    0.6028    3.5651   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    3.7177   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    4.7835   -1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    2.5015   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    2.4858   -0.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2355    2.9475    0.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5452    3.4758    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    1.8517    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.0190    2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    1.8974    1.9819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3181    2.6588    3.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3426    1.7028    3.7988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6722    0.8048    4.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    0.8695    2.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9862    1.5594    1.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    1.4249    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.8195    3.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391    2.1443    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    2.7581    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    3.4213   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.4741    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    2.8637    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    2.1995    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.7898    1.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2394   -0.5566    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -1.1153    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -2.5847   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -0.3745   -1.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2717   -0.9462   -1.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -0.3079   -2.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2997   -1.5314   -2.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -1.6260   -4.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.7930   -4.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -2.8979   -4.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -3.1695   -5.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -4.3502   -6.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -5.2643   -6.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -5.0013   -4.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -3.8214   -4.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.1280   -1.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0601    1.1202   -0.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6295    0.5571   -2.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9544   -0.1690   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.3202   -3.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    1.9652    0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    4.5326   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    3.2206   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.8601   -3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    3.1896   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    3.7803    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    2.7137    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3942    3.8043    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    2.9521    3.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138    3.5723    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    2.2849    4.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.2185    4.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.4061    5.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.1070    5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.1313    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    2.7234    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    3.8943   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    3.9896   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543    2.9029    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    1.7242    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.2035    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -3.1054   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.7439   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.0743    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.6549   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.5797   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5092   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.4636   -6.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -4.5566   -7.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -6.1841   -6.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -5.7164   -4.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6367   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.0423   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.9433    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.5433   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -0.7232   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -0.8847   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.9226   -3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    2.0028   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.6246   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 41 42  1  0  0  0  0
 40 42  1  0  0  0  0
 10  8  1  0  0  0  0
  4  2  1  0  0  0  0
  5 41  1  0  0  0  0
  2  1  1  0  0  0  0
 26 28  1  0  0  0  0
  2  3  2  0  0  0  0
 28 30  1  0  0  0  0
  6  7  1  0  0  0  0
 30 40  1  0  0  0  0
 42 43  1  1  0  0  0
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 42 44  1  0  0  0  0
 24 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
  8  9  2  0  0  0  0
 16 17  2  0  0  0  0
 10 11  1  0  0  0  0
 31 32  1  0  0  0  0
 12 13  1  0  0  0  0
 32 34  1  0  0  0  0
 11 12  1  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  1  0  0  0  0
 12 14  1  0  0  0  0
 10 45  1  6  0  0  0
 18 19  2  0  0  0  0
 24 45  1  6  0  0  0
 19 20  1  0  0  0  0
 14 24  1  0  0  0  0
 20 21  2  0  0  0  0
 28 29  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  2  0  0  0  0
 24 10  1  0  0  0  0
 35 36  1  0  0  0  0
 40 78  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 41 79  1  1  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
  6 50  1  6  0  0  0
 25 66  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  1  0  0  0
 14 60  1  1  0  0  0
  5 49  1  6  0  0  0
 28 70  1  1  0  0  0
 30 72  1  6  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 29 71  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 44 83  1  0  0  0  0
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 44 85  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C(=C([H])/[C@@]23O[C@]2(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])([C@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O9/c1-19-17-36-31(44-33(41)24-15-11-8-12-16-24)20(2)18-35(36,45-36)30(39)21(3)28(42-22(4)37)25-26(34(25,5)6)29(27(19)38)43-32(40)23-13-9-7-10-14-23/h7-17,20-21,25-29,31,38H,18H2,1-6H3/b19-17-/t20-,21-,25+,26-,27-,28-,29+,31+,35+,36+/m1/s1

> <INCHI_KEY>
CYKBATSQYYKRDV-NHSQOORMSA-N

> <FORMULA>
C36H40O9

> <MOLECULAR_WEIGHT>
616.707

> <EXACT_MASS>
616.267232868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7174785604161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14R)-4-(acetyloxy)-8-(benzoyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
5.951183651666668

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.758287062815263

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.573778480894411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4225044470692527

> <JCHEM_POLAR_SURFACE_AREA>
128.73000000000002

> <JCHEM_REFRACTIVITY>
162.99620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14R)-4-(acetyloxy)-8-(benzoyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
    0.6028    3.5651   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    3.7177   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    4.7835   -1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    2.5015   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    2.4858   -0.6721 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.3843    1.0190    2.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1260    2.2849    4.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.2185    4.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.4061    5.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.1070    5.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.1313    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    2.7234    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    3.8943   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    3.9896   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543    2.9029    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    1.7242    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.2035    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -3.1054   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.7439   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.0743    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.6549   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -0.5797   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.5092   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -2.4636   -6.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -4.5566   -7.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -6.1841   -6.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -5.7164   -4.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -3.6367   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.0423   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.9433    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.5433   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -0.7232   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -0.8847   -2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.9226   -3.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    2.0028   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.6246   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
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 39 77  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.603   3.565  -2.477  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.711   3.718  -1.773  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.280   4.784  -1.589  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.161   2.502  -1.362  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.421   2.486  -0.672  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.236   2.947   0.795  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.545   3.476   1.390  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.684   1.852   1.702  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.384   1.019   2.269  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.233   1.897   1.982  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.318   2.659   3.156  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.343   1.703   3.799  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.672   0.805   4.840  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.898   0.870   2.616  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.986   1.559   1.977  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.192   1.425   2.577  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.410   0.820   3.614  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.239   2.144   1.802  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.973   2.758   0.570  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.992   3.421  -0.118  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.278   3.474   0.419  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.551   2.864   1.643  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.535   2.200   2.333  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.728   0.790   1.633  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.239  -0.557   1.269  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.022  -1.115   0.058  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.315  -2.585  -0.040  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.148  -0.375  -1.257  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.272  -0.946  -1.942  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.135  -0.308  -2.161  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.300  -1.531  -2.923  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.583  -1.626  -4.067  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.217  -0.793  -4.470  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.885  -2.898  -4.775  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.204  -3.170  -5.969  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.456  -4.350  -6.670  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.389  -5.264  -6.184  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.072  -5.001  -4.996  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.823  -3.821  -4.291  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.440  -0.128  -1.414  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.060   1.120  -0.791  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.630   0.557  -2.092  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.954  -0.169  -2.018  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.462   1.320  -3.384  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.590   1.965   0.815  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.911   4.533  -2.883  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.363   3.221  -1.772  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.500   2.860  -3.306  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.098   3.190  -1.175  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.522   3.780   0.833  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.331   2.714   1.401  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.912   4.333   0.816  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.394   3.804   2.424  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.465   2.952   3.863  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.814   3.572   2.807  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.126   2.285   4.297  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.148   0.219   4.413  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.263   1.406   5.659  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.399   0.107   5.269  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.223  -0.131   2.929  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.978   2.723   0.131  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.783   3.894  -1.074  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.070   3.990  -0.119  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.554   2.903   2.059  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.758   1.724   3.287  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.091  -1.204   2.135  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.422  -3.105  -0.660  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.304  -2.744  -0.475  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.313  -3.074   0.940  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.442   0.655  -1.066  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.271  -0.580  -2.849  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.988   0.509  -2.874  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.528  -2.464  -6.357  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.077  -4.557  -7.596  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.585  -6.184  -6.730  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.799  -5.716  -4.618  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.365  -3.637  -3.368  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.663  -1.042  -0.867  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.705   0.943   0.070  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.783   0.543  -2.087  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.068  -0.723  -1.079  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.041  -0.885  -2.842  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.553   1.923  -3.426  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.307   2.003  -3.529  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.440   0.625  -4.230  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   41   49                                             
CONECT    6    8    5    7   50                                             
CONECT    7    6   51   52   53                                             
CONECT    8    6   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45   24                                             
CONECT   11   10   12   54   55                                             
CONECT   12   13   11   14   56                                             
CONECT   13   12   57   58   59                                             
CONECT   14   15   12   24   60                                             
CONECT   15   16   14                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19   21   62                                                  
CONECT   21   20   22   63                                                  
CONECT   22   21   23   64                                                  
CONECT   23   22   18   65                                                  
CONECT   24   25   45   14   10                                             
CONECT   25   24   26   66                                                  
CONECT   26   28   27   25                                                  
CONECT   27   26   67   68   69                                             
CONECT   28   26   30   29   70                                             
CONECT   29   28   71                                                       
CONECT   30   28   40   31   72                                             
CONECT   31   32   30                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   73                                                  
CONECT   36   35   37   74                                                  
CONECT   37   36   38   75                                                  
CONECT   38   37   39   76                                                  
CONECT   39   38   34   77                                                  
CONECT   40   42   30   41   78                                             
CONECT   41   42    5   40   79                                             
CONECT   42   41   40   43   44                                             
CONECT   43   42   80   81   82                                             
CONECT   44   42   83   84   85                                             
CONECT   45   10   24                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   43                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

RDKit          3D

85 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₉

Average Mass

616.7070 Da

Monoisotopic Mass

616.26723 Da

IUPAC Name

(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14R)-4-(acetyloxy)-8-(benzoyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

Traditional Name

(1R,3R,4S,5R,7S,8S,9R,10Z,12S,13S,14R)-4-(acetyloxy)-8-(benzoyloxy)-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C(=C([H])/[C@@]23O[C@]2(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])([C@]1([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H40O9/c1-19-17-36-31(44-33(41)24-15-11-8-12-16-24)20(2)18-35(36,45-36)30(39)21(3)28(42-22(4)37)25-26(34(25,5)6)29(27(19)38)43-32(40)23-13-9-7-10-14-23/h7-17,20-21,25-29,31,38H,18H2,1-6H3/b19-17-/t20-,21-,25+,26-,27-,28-,29+,31+,35+,36+/m1/s1

InChI Key

CYKBATSQYYKRDV-NHSQOORMSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia royleana	JEOL database	Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.44	ALOGPS
logP	5.95	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163 m³·mol⁻¹	ChemAxon
Polarizability	65.72 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Li, X. -L., et al. (2009). Li, X. -L., et al, J. Nat. Prod. 72, 1001 (2009). J. Nat. Prod..

Showing NP-Card for 12-O-acetyl-2-epi-ingol 3,8-dibenzoate (NP0034453)

MOL for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

3D MOL for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

3D SDF for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

3D-SDF for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

PDB for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

3D PDB for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

SMILES for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

INCHI for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

Structure for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)

3D Structure for NP0034453 (12-O-acetyl-2-epi-ingol 3,8-dibenzoate)