NP-MRD: Showing NP-Card for Esculeoside A (NP0071184)

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Record Information

Version

2.0

Created at

2022-04-28 16:34:29 UTC

Updated at

2022-04-28 16:34:29 UTC

NP-MRD ID

NP0071184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Esculeoside A

Description

(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-5'-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane-6,2'-piperidine]-3'-yl acetate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Esculeoside A is found in Paris polyphylla , Solanum lycopersicum , Solanum lycopersicum Momotaro , Lycopersicon esculentum var. cerasiforme and Solanum lycopersicum var.cerasiforme (DUNAL) ALEF. . Based on a literature review very few articles have been published on (1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-5'-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane-6,2'-piperidine]-3'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218342D          

 88 98  0  0  1  0            999 V2000
    7.0487    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9656    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    3.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7717    4.2186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2251    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    4.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4948    3.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8651    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    3.6252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3009    4.3624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7543    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    4.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3516    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0845    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    4.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7525    4.6169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8862    5.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    3.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    4.3044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0604    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    4.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3974    5.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    6.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    6.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    6.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    3.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    3.9338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1364    3.2957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9505    3.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2417    4.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7188    4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9047    4.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    5.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    4.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    5.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    4.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426    4.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    4.7641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3256    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6025    6.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9728    5.4054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5195    4.7161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8898    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7964    5.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0559    6.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8795    6.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2497    6.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0733    5.9988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5267    6.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1564    7.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3328    7.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9625    8.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4158    8.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2394    8.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6927    9.5412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3225   10.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4989   10.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0455    9.6371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2219    9.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   11.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758   10.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    9.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9697   10.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097    8.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4333    8.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8036    7.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6272    7.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0805    7.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7102    8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866    8.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9041    7.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9975    6.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503    6.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    6.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4436    5.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672    5.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    6.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    6.9758    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  6  0  0  0
 16 18  1  6  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  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
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 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
 33 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 34 43  1  6  0  0  0
 12 44  1  6  0  0  0
  5 45  1  6  0  0  0
  2 46  1  6  0  0  0
 47 46  1  6  0  0  0
 47 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
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 87 88  1  0  0  0  0
M  END

     RDKit          3D

183193  0  0  0  0  0  0  0  0999 V2000
    7.1756    1.9808    5.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    2.0366    3.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896    3.1409    3.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939    0.9206    3.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9688    1.9245 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2087    0.8249    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -0.4730    2.6240 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9333   -0.9982    2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0666   -1.3003    0.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3045   -1.7972    0.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282218342D          

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    1.5360    3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8862    5.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    3.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6025    6.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9728    5.4054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8898    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3328    7.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9625    8.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4158    8.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2394    8.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3225   10.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4989   10.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0455    9.6371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2219    9.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   11.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758   10.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5163    9.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9697   10.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097    8.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4333    8.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8036    7.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6272    7.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0805    7.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7102    8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866    8.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9041    7.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9975    6.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503    6.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    6.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2672    5.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5850    6.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0071184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@@]11NC[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1

> <INCHI_KEY>
VSQBWNYALURFOT-BDVSVCOJSA-N

> <FORMULA>
C58H95NO29

> <MOLECULAR_WEIGHT>
1270.376

> <EXACT_MASS>
1269.598976043

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
131.78045883307612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-5'-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-3'-yl acetate

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-5.008584877999998

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.119813604039678

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.698427002321015

> <JCHEM_PKA_STRONGEST_BASIC>
8.39323881388923

> <JCHEM_POLAR_SURFACE_AREA>
463.54000000000013

> <JCHEM_REFRACTIVITY>
289.4333

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-5'-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidine]-3'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.158   9.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.849   7.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.003   6.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.465   6.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.774   7.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.620   9.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.237   7.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.390   6.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.082   5.301   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.619   5.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.853   6.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.162   8.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.008   9.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.545   9.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.639   7.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.390   6.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.758   5.684   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.867   6.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.176   7.536   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.271   8.618   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.521  10.138   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.200   6.344   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.320   6.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.863   8.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.113   9.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.632   8.976   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.609  10.168   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.065  11.608   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.041  12.800   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.545  11.858   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.383   8.285   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.359   7.093   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.879   7.343   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.855   6.152   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.374   6.402   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.918   7.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.942   9.034   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.422   8.784   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.485  10.475   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.005  10.724   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.437   8.092   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.350   5.211   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.311   4.711   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.330   9.440   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.083   9.251   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.386   7.606   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.232   8.893   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.541  10.269   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.387  11.556   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.925  11.466   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.616  10.090   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.770   8.803   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.461   7.427   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.153  10.001   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.771  12.753   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      20.308  12.663   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      21.000  11.287   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      22.537  11.198   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.383  12.484   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.692  13.861   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.155  13.950   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      20.463  15.326   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      21.310  16.613   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      22.847  16.524   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      23.693  17.810   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.002  19.186   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.465  19.276   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.618  17.989   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      19.081  18.079   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      20.773  20.652   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      23.848  20.473   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      25.231  17.721   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      26.077  19.007   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      23.538  15.147   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      25.076  15.058   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      25.767  13.682   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      27.304  13.592   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      28.150  14.879   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      27.459  16.255   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      25.922  16.345   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      29.688  14.789   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      27.995  12.216   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      24.921  12.395   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      24.574  11.508   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      23.228   9.822   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      24.766   9.732   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      15.696  12.932   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      14.159  13.021   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   45                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   44                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   22   26                                             
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44   12                                                            
CONECT   45    5                                                            
CONECT   46    2   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   87                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   85                                                  
CONECT   59   58   60   84                                                  
CONECT   60   59   61   74                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65   73                                                       
CONECT   73   72                                                            
CONECT   74   60   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   83                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79   75                                                       
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83   76                                                            
CONECT   84   59                                                            
CONECT   85   58   86                                                       
CONECT   86   85                                                            
CONECT   87   49   88                                                       
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  196    0
END

View in JSmol

Synonyms

Value

Source

(1R,2S,3's,4S,5's,6S,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-5'-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-oxaspiro[pentacyclo[10.8.0.0,.0,.0,]icosane-6,2'-piperidine]-3'-yl acetic acid

Generator

Chemical Formula

C₅₈H₉₅NO₂₉

Average Mass

1270.3760 Da

Monoisotopic Mass

1269.59898 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)O[C@@]11NC[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1

InChI Key

VSQBWNYALURFOT-BDVSVCOJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Paris polyphylla	Plant	KNApSAcK
Solanum lycopersicum	Plant	KNApSAcK
Solanum lycopersicum Momotaro	Plant	KNApSAcK
Solanum lycopersicum var. cerasiforme	Plant	KNApSAcK
Solanum lycopersicum var.cerasiforme (DUNAL) ALEF.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Spirosolane skeleton
Oligosaccharide
Diterpenoid
Steroidal alkaloid
Terpene glycoside
Azasteroid
O-glycosyl compound
Glycosyl compound
Azaspirodecane
Alkaloid or derivatives
Piperidine
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiaminal
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-1.2	ALOGPS
logP	-5	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	463.54 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	289.43 m³·mol⁻¹	ChemAxon
Polarizability	131.78 Å³	ChemAxon
Number of Rings	11	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

161388206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Esculeoside A (NP0071184)

MOL for NP0071184 (Esculeoside A)

3D MOL for NP0071184 (Esculeoside A)

3D SDF for NP0071184 (Esculeoside A)

3D-SDF for NP0071184 (Esculeoside A)

PDB for NP0071184 (Esculeoside A)

3D PDB for NP0071184 (Esculeoside A)

SMILES for NP0071184 (Esculeoside A)

INCHI for NP0071184 (Esculeoside A)

Structure for NP0071184 (Esculeoside A)

3D Structure for NP0071184 (Esculeoside A)