NP-MRD: Showing NP-Card for (1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate (NP0176581)

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Record Information

Version

2.0

Created at

2022-09-03 14:16:17 UTC

Updated at

2022-09-03 14:16:17 UTC

NP-MRD ID

NP0176581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate

Description

CHEBI:69724 Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate is found in Euphorbia prolifera. Based on a literature review very few articles have been published on CHEBI:69724.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216162D          

 52 57  0  0  1  0            999 V2000
    1.3872   -2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0603   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    0.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1381    0.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    3.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5597   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3717   -1.8935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9190   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.7547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0818   -3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -3.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -5.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -4.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2536    0.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5964    0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4298    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -0.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
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 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
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 46 40  1  1  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 52 20  1  6  0  0  0
  4 52  1  0  0  0  0
 17 52  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    2.3332    2.5603    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    2.8431   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3305    2.0438   -1.6031 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0648   -0.2363    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -0.1564    4.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -1.2731    4.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -2.4727    4.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -2.5343    2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -0.3594   -1.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4808   -0.4702   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.2162   -3.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    1.2199   -2.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2393    2.4091   -3.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.9823   -1.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5253    1.6874   -0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    2.7414   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5749   -1.2230   -0.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  2  1  0
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  2  1  2  3
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 46 40  1  0
 52 17  1  0
 16 11  1  0
 31 26  1  0
 22 32  1  0
  7 17  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 44 87  1  0
 44 88  1  0
 40 86  1  6
 38 82  1  6
 39 83  1  0
 39 84  1  0
 39 85  1  0
 37 80  1  0
 37 81  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 46 92  1  6
 47 93  1  1
 50 94  1  0
 50 95  1  0
 50 96  1  0
 18 67  1  0
 18 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 52 97  1  1
  4 58  1  6
  5 59  1  0
  6 60  1  0
  7 61  1  6
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  1 53  1  0
  1 54  1  0
 22 72  1  6
 27 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
M  END


  Mrv1652309032216162D          

 52 57  0  0  1  0            999 V2000
    1.3872   -2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0603   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    0.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1381    0.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395    1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    3.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5597   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -1.8935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9190   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.7547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9637   -2.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -3.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -5.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -4.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -1.0815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9586   -1.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -0.4613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6526   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5964    0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8499    0.2087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8908    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -0.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  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  0  0  0  0
 46 40  1  1  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 52 20  1  6  0  0  0
  4 52  1  0  0  0  0
 17 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@H]1[C@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@H](C=C[C@H]3OC(=O)C1=CC=CC=C1)C(C)=C)[C@@H]2OC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-36(46)27-15-12-18-41-20-27)33(39)28(22(2)3)16-17-29(39)49-35(45)26-13-10-9-11-14-26/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34-,37-,38+,39+,40+/m0/s1

> <INCHI_KEY>
VVOHQWVWQIGHHS-RDCDBEHPSA-N

> <FORMULA>
C40H45NO11

> <MOLECULAR_WEIGHT>
715.796

> <EXACT_MASS>
715.299261273

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.00358042851516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
4.899814696666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2388753109060566

> <JCHEM_POLAR_SURFACE_AREA>
153.62

> <JCHEM_REFRACTIVITY>
184.94830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.589  -4.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -4.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.092  -5.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.769  -2.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.113  -2.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.507  -0.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.404   0.299   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.258   1.842   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.754   2.360   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.918   1.352   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.045   3.873   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.500   4.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.790   5.889   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.626   6.897   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.171   6.393   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.880   4.881   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.935   0.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.045  -1.126   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.304  -2.644   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.561  -3.534   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.716  -5.282   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.079  -3.275   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.532  -4.612   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.753  -6.358   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.172  -6.955   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.526  -7.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.719  -8.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.492  -9.748   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.073  -9.151   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.880  -7.623   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.106  -6.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.969  -2.019   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.523  -3.552   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.094  -3.728   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.008  -2.489   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.710  -5.140   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.493  -2.241   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.175  -0.861   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.685  -0.347   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.073   0.215   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.713   1.710   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.138   2.495   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.456   1.698   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.169   4.035   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.518   4.778   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.710  -0.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.453   0.390   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.530   2.023   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.669   3.344   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.131   3.260   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.366   4.717   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.555  -1.279   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18   47   52                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   52                                             
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   22   33   37   46                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   40   32   47                                                  
CONECT   47   46   17   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   20    4   17                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₅NO₁₁

Average Mass

715.7960 Da

Monoisotopic Mass

715.29926 Da

IUPAC Name

(1R,2S,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@H]1[C@@H](C)C[C@@]2(OC(C)=O)[C@H]1[C@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@H](C=C[C@H]3OC(=O)C1=CC=CC=C1)C(C)=C)[C@@H]2OC(=O)C1=CC=CN=C1

InChI Identifier

InChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-36(46)27-15-12-18-41-20-27)33(39)28(22(2)3)16-17-29(39)49-35(45)26-13-10-9-11-14-26/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34-,37-,38+,39+,40+/m0/s1

InChI Key

VVOHQWVWQIGHHS-RDCDBEHPSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia prolifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Azacycle
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzoate ester (CHEBI:69724 )

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	4.9	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	153.62 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	184.95 m³·mol⁻¹	ChemAxon
Polarizability	73 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28489876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57390090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate (NP0176581)

MOL for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D MOL for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D SDF for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D-SDF for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

PDB for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D PDB for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

SMILES for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

INCHI for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

Structure for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D Structure for NP0176581 ((1r,2s,3r,4s,5s,7r,8s,9r,10r,11s,14r)-2,7-bis(acetyloxy)-14-(benzoyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-4-(propanoyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)