NP-MRD: Showing NP-Card for (2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0173584)

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Record Information

Version

2.0

Created at

2022-09-03 10:44:45 UTC

Updated at

2022-09-03 10:44:45 UTC

NP-MRD ID

NP0173584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(2E)-3-(4-{[(2S,4S,5S)-3-[(4,5-dihydroxy-6-methyl-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Solenostemma argel. Based on a literature review very few articles have been published on (2E)-3-(4-{[(2S,4S,5S)-3-[(4,5-dihydroxy-6-methyl-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212442D          

 59 63  0  0  1  0            999 V2000
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.8605  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2881   -3.7125    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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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  5 56  2  0  0  0  0
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  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
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   11.5416    2.0962    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4093    0.0602   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -0.9730   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8150    1.4529    1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
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 56109  1  0
 57110  1  0
 59111  1  0
M  END


  Mrv1652309032212442D          

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   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 26  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 44 46  1  0  0  0  0
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 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  6  0  0  0
 19 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 14 55  1  0  0  0  0
  5 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC\C=C\C2=CC(OC)=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3OC3OC(C)C(O)C(O)C3OC3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O20/c1-17-27(43)30(46)33(49)37(54-17)58-35-31(47)28(44)18(2)55-38(35)59-36-32(48)29(45)25(16-40)56-39(36)57-34-23(51-4)14-20(15-24(34)52-5)7-6-12-53-26(42)11-9-19-8-10-21(41)22(13-19)50-3/h6-11,13-15,17-18,25,27-33,35-41,43-49H,12,16H2,1-5H3/b7-6+,11-9+/t17-,18?,25?,27-,28?,29-,30+,31?,32+,33+,35?,36?,37?,38?,39+/m1/s1

> <INCHI_KEY>
UIEOJHADDXONBR-QEEWYGHLSA-N

> <FORMULA>
C39H52O20

> <MOLECULAR_WEIGHT>
840.825

> <EXACT_MASS>
840.305194074

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
85.47969874349238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-{[(2S,4S,5S)-3-[(4,5-dihydroxy-6-methyl-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.053638548333334965

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.015715253563512

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.864665002904873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
291.44

> <JCHEM_REFRACTIVITY>
199.99520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[(2S,4S,5S)-3-[(4,5-dihydroxy-6-methyl-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      25.340 -11.550   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.674 -23.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.341 -23.100   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.342 -23.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      32.008 -26.180   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      29.341 -27.720   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.674 -26.180   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      28.007 -28.490   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.674 -32.340   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.006 -30.800   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.006 -27.720   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.673 -30.030   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.339 -32.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.672 -30.800   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.672 -27.720   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.339 -26.180   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      24.006 -21.560   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   56                                                  
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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   52                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52   19   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   14                                                       
CONECT   56    5   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    3   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
(2E)-3-(4-{[(2S,4S,5S)-3-[(4,5-dihydroxy-6-methyl-3-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₉H₅₂O₂₀

Average Mass

840.8250 Da

Monoisotopic Mass

840.30519 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC\C=C\C2=CC(OC)=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3OC3OC(C)C(O)C(O)C3OC3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C39H52O20/c1-17-27(43)30(46)33(49)37(54-17)58-35-31(47)28(44)18(2)55-38(35)59-36-32(48)29(45)25(16-40)56-39(36)57-34-23(51-4)14-20(15-24(34)52-5)7-6-12-53-26(42)11-9-19-8-10-21(41)22(13-19)50-3/h6-11,13-15,17-18,25,27-33,35-41,43-49H,12,16H2,1-5H3/b7-6+,11-9+/t17-,18?,25?,27-,28?,29-,30+,31?,32+,33+,35?,36?,37?,38?,39+/m1/s1

InChI Key

UIEOJHADDXONBR-QEEWYGHLSA-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
Solenostemma argel	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
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	0.96	ALOGPS
logP	0.054	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	291.44 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	200 m³·mol⁻¹	ChemAxon
Polarizability	85.48 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

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

162946472

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0173584)

MOL for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0173584 ((2e)-3-(4-{[(2s,4s,5s)-3-[(4,5-dihydroxy-6-methyl-3-{[(3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)