NP-MRD: Showing NP-Card for [3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate (NP0289072)

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Record Information

Version

2.0

Created at

2022-09-09 19:05:14 UTC

Updated at

2022-09-09 19:05:15 UTC

NP-MRD ID

NP0289072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate

Description

[3,4,5-Tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring). [3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate is found in Ophiorrhiza pumila. Based on a literature review very few articles have been published on [3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221052D          

 53 58  0  0  0  0            999 V2000
    4.1884    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    3.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -4.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 25 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
 23 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 20 53  2  0  0  0  0
 15 53  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
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    6.4336   -1.8526    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306   -0.6126    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928    0.1841   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -0.3082   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.5122    0.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -2.2944    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0270   -0.5729   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.2220   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    0.9913   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0161    0.3077   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    0.8909   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0
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 40 42  2  0
 38 43  1  0
 43 44  1  0
 44 45  1  0
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 23 22  1  0
 22 21  2  0
 16 17  1  0
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 13  3  1  0
 53 15  1  0
 22 51  1  0
 17 12  1  0
 21 20  1  0
 43 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  6 59  1  0
  6 60  1  0
  6 61  1  0
 11 62  1  0
 11 63  1  0
 14 64  1  0
 19 65  1  0
 19 66  1  0
 50 89  1  0
 49 88  1  0
 48 87  1  0
 25 68  1  6
 27 69  1  1
 28 70  1  0
 28 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  6
 36 76  1  0
 36 77  1  0
 36 78  1  0
 38 79  1  1
 41 80  1  0
 41 81  1  0
 41 82  1  0
 43 83  1  1
 46 84  1  0
 46 85  1  0
 46 86  1  0
 21 67  1  0
M  END


  Mrv1652309092221052D          

 53 58  0  0  0  0            999 V2000
    4.1884    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176    2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267    3.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -1.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -4.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 25 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
 23 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 20 53  2  0  0  0  0
 15 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(OC(C)=O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC=C(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C1=C3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O15/c1-7-36(53-20(6)43)24-12-26-29-21(13-38(26)33(44)23(24)14-47-35(36)45)11-22-25(37-29)9-8-10-27(22)51-34-32(50-19(5)42)31(49-18(4)41)30(48-17(3)40)28(52-34)15-46-16(2)39/h8-12,28,30-32,34H,7,13-15H2,1-6H3

> <INCHI_KEY>
PTFWVXMQJAPDPA-UHFFFAOYSA-N

> <FORMULA>
C36H36N2O15

> <MOLECULAR_WEIGHT>
736.683

> <EXACT_MASS>
736.211568467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.2723594078603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_LOGP>
0.8542368746666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.484176460827096

> <JCHEM_POLAR_SURFACE_AREA>
209.45999999999998

> <JCHEM_REFRACTIVITY>
174.37529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.818   2.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.178   3.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.484   2.235   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.061   3.662   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.113   4.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.588   4.662   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.690   6.304   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.990   1.914   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.021   3.059   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.466   0.450   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.436  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.930  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.454   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.947   1.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.917   0.266   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.393  -1.199   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.899  -1.519   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.375  -2.984   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.147  -2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.901  -1.199   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.395  -1.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.155  -1.335   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.661  -1.655   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.692  -0.511   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.216   0.954   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.246   2.098   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.753   1.778   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.770   3.563   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.137  -3.120   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.643  -3.440   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.674  -2.296   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.198  -0.831   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.180  -2.616   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.107  -4.264   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.583  -5.729   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.089  -6.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.119  -4.905   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.565  -7.514   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.600  -3.944   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.570  -5.089   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.046  -6.553   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.552  -6.873   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.015  -7.698   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.346   1.410   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.377   0.266   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   13                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   53                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   53                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   51                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   25   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   23   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   22   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   20   15                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5-Tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₆H₃₆N₂O₁₅

Average Mass

736.6830 Da

Monoisotopic Mass

736.21157 Da

IUPAC Name

[3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(OC(C)=O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC=C(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C1=C3)C2=O

InChI Identifier

InChI=1S/C36H36N2O15/c1-7-36(53-20(6)43)24-12-26-29-21(13-38(26)33(44)23(24)14-47-35(36)45)11-22-25(37-29)9-8-10-27(22)51-34-32(50-19(5)42)31(49-18(4)41)30(48-17(3)40)28(52-34)15-46-16(2)39/h8-12,28,30-32,34H,7,13-15H2,1-6H3

InChI Key

PTFWVXMQJAPDPA-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
Ophiorrhiza pumila	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Camptothecins

Sub Class

Not Available

Direct Parent

Camptothecins

Alternative Parents

Substituents

Camptothecin
Hexacarboxylic acid or derivatives
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Pyranopyridine
Quinoline
Pyridinone
Monosaccharide
Oxane
Benzenoid
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Lactam
Lactone
Azacycle
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.85	ChemAxon
pKa (Strongest Basic)	3.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	209.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	174.38 m³·mol⁻¹	ChemAxon
Polarizability	73.27 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85165658

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate (NP0289072)

MOL for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

3D MOL for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

3D SDF for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

3D-SDF for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

PDB for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

3D PDB for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

SMILES for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

INCHI for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

Structure for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)

3D Structure for NP0289072 ([3,4,5-tris(acetyloxy)-6-{[19-(acetyloxy)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]oxy}oxan-2-yl]methyl acetate)