NP-MRD: Showing NP-Card for 22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate (NP0197128)

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Record Information

Version

2.0

Created at

2022-09-04 15:19:59 UTC

Updated at

2022-09-04 15:19:59 UTC

NP-MRD ID

NP0197128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate

Description

Euojaponine J belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate is found in Euonymus japonicus. Based on a literature review very few articles have been published on Euojaponine J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217202D          

 58 63  0  0  0  0            999 V2000
    4.0886    2.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    2.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    3.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    3.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    2.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    4.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    4.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -2.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
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 37 48  1  0  0  0  0
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  6 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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   -6.0993   -0.3157    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3394   -2.9164   -1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8199    3.4018    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4869    2.0212    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491    3.8596   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213    4.2629   -4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    3.4272   -6.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    2.1788   -5.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    1.7764   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
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 43 41  1  0
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 35 34  1  0
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 29 28  1  0
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 27 25  1  0
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 23 18  1  0
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 18 17  1  0
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 12  7  1  0
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  8  9  1  0
  9 10  1  0
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 58 53  1  0
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 18 73  1  1
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 17 72  1  1
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  5 62  1  0
  5 63  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
 49100  1  1
 54101  1  0
 55102  1  0
 56103  1  0
 57104  1  0
 58105  1  0
 47 98  1  1
 48 99  1  0
M  END


  Mrv1652309042217202D          

 58 63  0  0  0  0            999 V2000
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    4.5205    2.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    3.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    3.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    2.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    4.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    4.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    4.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593    2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -0.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -2.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534   -0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0197128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2OC(=O)C(C)CCC3=NC=CC=C3C(=O)OCC3(C)OC11C(OC(C)=O)C3C(OC(C)=O)C(OC(C)=O)C1(COC(C)=O)C(OC(=O)C1=CC=CC=C1)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO16/c1-20-15-16-28-27(14-11-17-42-28)38(50)52-18-39(7)29-32(53-23(4)44)35(55-25(6)46)40(19-51-22(3)43)34(57-37(49)26-12-9-8-10-13-26)30(47)31(56-36(20)48)21(2)41(40,58-39)33(29)54-24(5)45/h8-14,17,20-21,29-35,47H,15-16,18-19H2,1-7H3

> <INCHI_KEY>
WPPWNTIQMVESCF-UHFFFAOYSA-N

> <FORMULA>
C41H47NO16

> <MOLECULAR_WEIGHT>
809.818

> <EXACT_MASS>
809.289484437

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.9847106323899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate

> <JCHEM_LOGP>
2.1606940816666613

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12534076304786

> <JCHEM_PKA_STRONGEST_BASIC>
2.717391685564467

> <JCHEM_POLAR_SURFACE_AREA>
226.44999999999993

> <JCHEM_REFRACTIVITY>
193.0232

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.869   5.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.928   7.188   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.463   7.611   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.098   6.613   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.334   5.360   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.162   3.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.838   4.578   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.268   5.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.115   3.451   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.163   2.128   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.742   2.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.262   0.388   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.662   0.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.220   0.981   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.254   2.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.604   3.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.982   5.810   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.803   7.905   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.429   5.885   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.231   7.289   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.844   7.529   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.898   9.259   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.334   6.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.255   8.600   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.502   5.795   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.137   4.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.000   2.662   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.264   3.299   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.514   1.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.000   0.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.307  -0.086   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.486   1.211   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.468  -0.209   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.827  -2.120   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.972  -0.985   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.264  -0.934   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.943   0.192   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.601  -0.896   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.210   1.737   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.333   3.093   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.659   4.512   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.154   5.188   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.830   2.009   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.140   1.780   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.722   1.193   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.283   2.338   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.569  -0.479   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.356   0.617   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.847   0.954   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.012  -1.317   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.946  -3.266   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.737  -4.740   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.891  -4.554   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.249   2.427   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.191   3.111   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.131   2.376   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.894   2.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.331   0.715   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   40   54                                             
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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   48                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39    6   41   43                                             
CONECT   41   40   19   42                                                  
CONECT   42   41                                                            
CONECT   43   40   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   37   49                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49    6   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₇NO₁₆

Average Mass

809.8180 Da

Monoisotopic Mass

809.28948 Da

IUPAC Name

22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate

Traditional Name

22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-20-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1C2OC(=O)C(C)CCC3=NC=CC=C3C(=O)OCC3(C)OC11C(OC(C)=O)C3C(OC(C)=O)C(OC(C)=O)C1(COC(C)=O)C(OC(=O)C1=CC=CC=C1)C2O

InChI Identifier

InChI=1S/C41H47NO16/c1-20-15-16-28-27(14-11-17-42-28)38(50)52-18-39(7)29-32(53-23(4)44)35(55-25(6)46)40(19-51-22(3)43)34(57-37(49)26-12-9-8-10-13-26)30(47)31(56-36(20)48)21(2)41(40,58-39)33(29)54-24(5)45/h8-14,17,20-21,29-35,47H,15-16,18-19H2,1-7H3

InChI Key

WPPWNTIQMVESCF-UHFFFAOYSA-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
Euonymus japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Oxepane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Pyridine
Heteroaromatic compound
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.16	ChemAxon
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	226.45 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	193.02 m³·mol⁻¹	ChemAxon
Polarizability	80.98 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

433245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate (NP0197128)

MOL for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D MOL for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D SDF for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D-SDF for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

PDB for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D PDB for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

SMILES for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

INCHI for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

Structure for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)

3D Structure for NP0197128 (22,23,25-tris(acetyloxy)-21-[(acetyloxy)methyl]-19-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-20-yl benzoate)