NP-MRD: Showing NP-Card for [20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate (NP0191606)

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Record Information

Version

2.0

Created at

2022-09-04 08:37:55 UTC

Updated at

2022-09-04 08:37:55 UTC

NP-MRD ID

NP0191606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate

Description

[20,21,23,24,26-Pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]Heptacosa-7(12),8,10-trien-22-yl]methyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. [20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate is found in Euonymus japonicus, Peritassa campestris, Peritassa laevigata, Plenckia populnea and Tripterygium wilfordii. Based on a literature review very few articles have been published on [20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]Heptacosa-7(12),8,10-trien-22-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210372D          

 58 62  0  0  0  0            999 V2000
    0.9348   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -0.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    1.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    2.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    3.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    2.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    0.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    1.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -0.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010   -2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    2.8364    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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  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
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 45 56  1  0  0  0  0
 23 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   -4.5453    1.7540    3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    0.7253    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8548   -0.1662    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    0.0634    0.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2399    1.0692   -1.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6429    1.2834   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405    0.9777   -1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    1.2508   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    0.4735   -2.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772    2.3897   -0.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4461    3.3512   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    4.4321   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    5.4278   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    4.5744   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    2.4411   -0.3772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2073    1.7203    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1117    2.3670    1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    3.0926    2.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    3.7861    3.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    3.1563    3.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7129    1.5252   -1.0935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6501    1.6969   -2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9669    1.3476    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7289    0.0157    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -0.6826    0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9673   -0.9841   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   -2.4528   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.9339    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -3.7772    0.2911 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1064   -5.2324    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -3.5857    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -3.9321    2.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -3.0531    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.0710    0.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2376   -2.3948    0.1651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0471   -3.5182   -0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -4.7301   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -5.8480   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7635   -1.1440   -1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6224    1.5805    4.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    2.7556    3.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -0.3562    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.0533    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    0.6264   -2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0754    2.1527   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    0.3962   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    2.7392   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    5.3172    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    6.4290   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    5.2497   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.4732   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    1.8995    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314    4.6763    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    4.2278    3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    3.1912    4.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4079    0.9829   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5127    1.7357    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563   -2.0688    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -3.5918   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57106  1  0
 58107  1  0
M  END


  Mrv1652309042210372D          

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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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  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
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 23 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC1=O)C4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H49NO18/c1-18-12-10-14-26-25(13-11-15-40-26)35(48)51-16-36(8)27-28(52-20(3)42)32(55-23(6)45)38(17-50-19(2)41)33(56-24(7)46)29(53-21(4)43)31(57-34(18)47)37(9,49)39(38,58-36)30(27)54-22(5)44/h11,13,15,18,27-33,49H,10,12,14,16-17H2,1-9H3

> <INCHI_KEY>
PXMGNBZJAJJMAE-UHFFFAOYSA-N

> <FORMULA>
C39H49NO18

> <MOLECULAR_WEIGHT>
819.81

> <EXACT_MASS>
819.294963742

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
79.86733354695325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0^{1,22}.0^{3,25}.0^{7,12}]heptacosa-7,9,11-trien-22-yl]methyl acetate

> <JCHEM_LOGP>
0.10317214666666444

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735276853213943

> <JCHEM_PKA_STRONGEST_BASIC>
4.031732761583232

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
187.4241

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0^{1,22}.0^{3,25}.0^{7,12}]heptacosa-7,9,11-trien-22-yl]methyl acetate

> <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       1.745  -3.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.275  -1.666   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.940  -1.152   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.294  -0.114   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.734   1.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.717   1.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.824   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.420  -0.973   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.790  -2.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.155  -3.571   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.874  -4.302   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.450   1.598   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.460   3.161   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.132   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.692   4.776   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.311   6.291   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.294   3.426   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.993   3.214   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.744   1.811   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.471   2.013   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.598   3.352   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.938   0.510   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.599   3.138   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.084   4.512   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.687   4.942   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.004   6.514   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.782   6.109   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.319   5.851   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.177   4.533   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.583   5.543   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.622   2.993   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.037   3.599   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.270   2.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.087   1.147   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.671   0.541   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.438   1.464   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.643  -0.025   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.460  -1.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.920  -1.546   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.322  -1.426   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.108  -3.227   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.303  -0.102   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.460  -0.287   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.286   1.516   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.053   2.592   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.111   1.103   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.849   1.356   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.401   1.947   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.871   1.277   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.918   3.445   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.309   0.448   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.042  -1.467   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.160  -2.827   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.122  -4.483   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.691  -3.260   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.100   3.658   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.439   4.342   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.732   5.295   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   23   51                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    6   24   56                                             
CONECT   24   23   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   56                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46    6   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   45   23   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Value	Source
[20,21,23,24,26-Pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0,.0,.0,]heptacosa-7(12),8,10-trien-22-yl]methyl acetic acid	Generator

Chemical Formula

C₃₉H₄₉NO₁₈

Average Mass

819.8100 Da

Monoisotopic Mass

819.29496 Da

IUPAC Name

[20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0^{1,22}.0^{3,25}.0^{7,12}]heptacosa-7,9,11-trien-22-yl]methyl acetate

Traditional Name

[20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0^{1,22}.0^{3,25}.0^{7,12}]heptacosa-7,9,11-trien-22-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1CCCC2=NC=CC=C2C(=O)OCC2(C)OC34C(OC(C)=O)C2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC1=O)C4(C)O

InChI Identifier

InChI=1S/C39H49NO18/c1-18-12-10-14-26-25(13-11-15-40-26)35(48)51-16-36(8)27-28(52-20(3)42)32(55-23(6)45)38(17-50-19(2)41)33(56-24(7)46)29(53-21(4)43)31(57-34(18)47)37(9,49)39(38,58-36)30(27)54-22(5)44/h11,13,15,18,27-33,49H,10,12,14,16-17H2,1-9H3

InChI Key

PXMGNBZJAJJMAE-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
Peritassa campestris	LOTUS Database	35616633
Peritassa laevigata	LOTUS Database	35616633
Plenckia populnea	LOTUS Database	35616633
Tripterygium wilfordii	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
Sesquiterpenoid
Agarofuran
Pyridine carboxylic acid
Oxepane
Pyridine
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.1	ChemAxon
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	187.42 m³·mol⁻¹	ChemAxon
Polarizability	79.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4474661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate (NP0191606)

MOL for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

3D MOL for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

3D SDF for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

3D-SDF for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

PDB for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

3D PDB for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

SMILES for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

INCHI for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

Structure for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)

3D Structure for NP0191606 ([20,21,23,24,26-pentakis(acetyloxy)-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.0¹,²².0³,²⁵.0⁷,¹²]heptacosa-7,9,11-trien-22-yl]methyl acetate)