NP-MRD: Showing NP-Card for [(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0280793)

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Record Information

Version

2.0

Created at

2022-09-09 06:46:48 UTC

Updated at

2022-09-09 06:46:48 UTC

NP-MRD ID

NP0280793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

[(2S,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. [(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Lilium speciosum. Based on a literature review very few articles have been published on [(2S,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208462D          

 55 58  0  0  1  0            999 V2000
  -10.2275   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4205   -0.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8685   -1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0615   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0886   -0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915   -2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -2.8294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6255   -2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -3.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2665   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1624   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4324   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -7.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -5.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438   -5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   -6.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -4.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7764   -4.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -4.2271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3903   -5.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -3.6140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4944   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7644   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5714   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1234   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9304   -2.0192    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 45  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  6  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

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    9.7964    4.7655    2.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1305    2.7419    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    2.2707   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690    2.5278    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    2.0009   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    1.2344   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    2.2972    0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    1.7045   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    0.1950   -0.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0171   -0.4066   -0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822   -1.6704   -0.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5916   -1.8584   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -2.8182   -0.4542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1403   -4.1964    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -5.1130   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -2.8605   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -3.6419   -2.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8920   -3.6590   -3.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -4.0074   -4.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8342    3.2475    1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6136   -3.4765    0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -1.2483    1.7517 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3306   -1.3989    2.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5209    2.7333   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0704   -0.2006   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -2.3848   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5950    0.8353    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512    0.7102    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1732    1.6955   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4133    2.3951   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8448    3.7269    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 91  1  1
 49 92  1  0
 50 93  1  1
 51 94  1  0
 52 95  1  0
 53 96  1  0
 55 97  1  0
M  END


  Mrv1652309092208462D          

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   -0.9731   -6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7045   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1023   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5438   -5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   -6.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -4.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7764   -4.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -4.2271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3903   -5.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -3.6140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4944   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7644   -2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5714   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1234   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9304   -2.0192    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 12 11  1  6  0  0  0
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 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 45  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  6  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)36(17-37,54-27)55-35-32(46)31(45)30(44)26(52-35)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31-,32+,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
RLSIGPOXWGCRQQ-CKUJNYOCSA-N

> <FORMULA>
C36H42O19

> <MOLECULAR_WEIGHT>
778.713

> <EXACT_MASS>
778.232029132

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.03943453889127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.4987241183333349

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.165669763937748

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.565679734176484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4565777370886392

> <JCHEM_POLAR_SURFACE_AREA>
272.72999999999996

> <JCHEM_REFRACTIVITY>
183.10070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <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     -19.091  -1.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -17.585  -0.840   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -16.555  -1.984   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.048  -1.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.018  -2.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.511  -2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.481  -3.633   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.975  -3.313   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.499  -1.848   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -8.944  -4.457   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.438  -4.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.407  -5.281   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.901  -4.961   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.870  -6.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.364  -5.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.303  -5.786   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.779  -4.321   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.580  -7.835   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.009 -10.546   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.540 -10.385   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.819 -13.037   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.977 -11.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.285 -11.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.816 -12.114   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.620 -13.198   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.521  -8.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.201  -9.896   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.986  -7.914   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.130  -8.944   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.595  -8.468   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.915  -6.962   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.380  -6.486   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.524  -7.517   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.989  -7.041   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.204  -9.023   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.348 -10.053   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.028 -11.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.739  -9.499   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.346  -7.570   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.316  -8.715   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.853  -7.891   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.329  -9.355   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.883  -6.746   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.390  -7.066   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.494  -4.273   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.000  -4.594   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.030  -3.449   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -18.537  -3.769   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   50                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19   31                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   16   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   37                                                       
CONECT   46   14   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   12   51                                                  
CONECT   51   50                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₂O₁₉

Average Mass

778.7130 Da

Monoisotopic Mass

778.23203 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)36(17-37,54-27)55-35-32(46)31(45)30(44)26(52-35)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31-,32+,33+,34-,35+,36-/m0/s1

InChI Key

RLSIGPOXWGCRQQ-CKUJNYOCSA-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
Lilium speciosum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Ketal
Fatty acid ester
Phenol
Oxane
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Ether
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.5	ChemAxon
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	272.73 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	183.1 m³·mol⁻¹	ChemAxon
Polarizability	75.04 Å³	ChemAxon
Number of Rings	4	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

162940238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0280793)

MOL for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0280793 ([(2s,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-4-(acetyloxy)-5-[(acetyloxy)methyl]-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)