NP-MRD: Showing NP-Card for quiquesetinerviuside E (NP0035460)

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Record Information

Version

2.0

Created at

2021-06-20 18:53:59 UTC

Updated at

2021-06-30 00:06:27 UTC

NP-MRD ID

NP0035460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quiquesetinerviuside E

Provided By

JEOL Database JEOL Logo

Description

quiquesetinerviuside E is found in Calamus quiquesetinervius. quiquesetinerviuside E was first documented in 2010 (Chang, C. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120543D          

109113  0  0  0  0            999 V2000
    4.4715   -1.8293    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -3.1739    2.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -3.5071    3.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.6533    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3916   -2.2613    5.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -1.2368    4.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5869    0.5148    4.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2854    4.4734    2.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202120543D          

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M  END
> <DATABASE_ID>
NP0035460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@@]3(O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C4[H])[C@]([H])(O[H])[C@]3([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C([H])([H])O[H])O[C@]2([H])C([H])([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H46O20/c1-23(46)58-40-38(54)39(60-35(51)16-8-24-4-11-27(47)12-5-24)32(20-44)59-42(40)63-43(22-45)41(61-36(52)17-10-26-7-14-29(49)31(19-26)56-3)37(53)33(62-43)21-57-34(50)15-9-25-6-13-28(48)30(18-25)55-2/h4-19,32-33,37-42,44-45,47-49,53-54H,20-22H2,1-3H3/b15-9+,16-8+,17-10+/t32-,33-,37+,38+,39-,40-,41+,42-,43+/m1/s1

> <INCHI_KEY>
XUUYFZFGEKDAMM-GUENEWQFSA-N

> <FORMULA>
C43H46O20

> <MOLECULAR_WEIGHT>
882.821

> <EXACT_MASS>
882.258243881

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
86.81348410234212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.787924104333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.723230574629843

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.173360734769057

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981809711852997

> <JCHEM_POLAR_SURFACE_AREA>
292.96

> <JCHEM_REFRACTIVITY>
215.49780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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    2.4419   -2.6533    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.1271    4.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -2.2613    5.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2360   -0.4353    5.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6701    1.3626    4.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    2.3334    3.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9173    4.9811    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5828    5.9392    2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    3.7922    3.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0552    2.3597    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012    1.9316   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291    2.0562   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    1.2425   -1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    0.6974   -2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -0.0504   -3.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993   -1.2208   -3.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -1.9428   -4.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103   -1.4867   -6.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -2.2064   -7.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -0.3204   -6.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    0.0032   -7.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7814    1.2353   -7.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    0.3932   -5.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920    1.7013    2.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7911    0.5085    1.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -4.4633    5.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -5.3221    4.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -4.8378    3.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -5.6990    3.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3270   -1.5877   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -2.8513   -4.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.6634   -7.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    1.2143   -7.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913    1.3704   -8.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    2.0797   -7.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    1.2951   -5.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.4412    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.5894    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -4.8512    5.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300   -6.3579    5.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -5.1580    2.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 40  1  0
  4  3  2  0
 18 38  1  0
 38 36  1  0
 36 23  1  0
 23 20  1  0
 20 19  1  0
 19 18  1  0
 23 24  1  0
 36 37  1  0
 38 39  1  0
 34 35  2  0
  3 62  1  0
 35 29  1  0
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 29 30  2  0
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 13 14  1  0
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 32 33  1  0
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 61108  1  0
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 15 74  1  0
 22 80  1  0
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 51 99  1  0
 57104  1  0
 56101  1  0
 56102  1  0
 56103  1  0
 53100  1  0
 48 97  1  0
 47 96  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.471  -1.829   2.117  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.449  -3.174   2.585  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.441  -3.507   3.453  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.442  -2.653   3.927  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.454  -3.127   4.811  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.392  -2.261   5.346  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.150  -1.237   4.670  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.236  -0.435   5.268  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.732  -0.612   6.367  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.587   0.515   4.368  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.670   1.363   4.782  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.025   2.333   3.655  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.871   3.137   3.323  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.905   3.443   1.919  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.917   4.981   1.771  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.993   5.389   0.406  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.755   3.006   1.172  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.239   2.264   1.872  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.008   0.863   1.761  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.023   0.392   0.403  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.266  -1.129   0.434  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.846  -1.798   1.029  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.258   0.726  -0.387  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.924   0.515  -1.789  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.944   0.321  -2.653  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.128   0.320  -2.353  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.474   0.143  -4.039  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.205   0.333  -4.433  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.226   0.201  -5.829  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.071   1.176  -6.374  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.523   1.066  -7.691  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.143  -0.027  -8.459  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.623  -0.107  -9.732  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.313  -1.011  -7.934  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.143  -0.898  -6.617  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.714   2.182  -0.175  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.085   2.372  -0.585  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.626   2.597   1.297  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.887   4.020   1.377  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.285   4.473   2.594  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.583   5.939   2.527  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.370   3.792   3.605  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.202   2.824   1.349  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.055   2.360   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.201   1.932  -0.579  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.329   2.056  -0.133  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.839   1.242  -1.832  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.792   0.697  -2.601  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.469  -0.050  -3.818  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.699  -1.221  -3.753  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.420  -1.943  -4.911  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.910  -1.487  -6.127  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.616  -2.206  -7.254  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.680  -0.320  -6.219  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.087   0.003  -7.487  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.781   1.235  -7.640  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.965   0.393  -5.053  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.492   1.701   2.342  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.791   0.508   1.992  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.502  -4.463   5.235  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.497  -5.322   4.768  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.450  -4.838   3.883  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.414  -5.699   3.436  0.00  0.00           O+0
HETATM   64  H   UNK     0       4.613  -1.126   2.944  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.327  -1.726   1.443  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.568  -1.594   1.546  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.420  -1.613   3.620  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.027  -2.510   6.342  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.161  -0.966   3.670  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.544   0.753   5.039  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.341   1.931   5.660  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.793   3.031   4.013  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.000   5.407   2.193  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.757   5.425   2.317  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.293   4.893  -0.061  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.250   2.521   2.934  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.888   0.834  -0.104  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.408  -1.527  -0.575  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.149  -1.363   1.036  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.593  -2.732   1.143  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.072   0.049  -0.100  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.259  -0.115  -4.743  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.569   0.636  -3.733  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.386   2.031  -5.781  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.178   1.823  -8.110  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.273  -0.917 -10.140  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.025  -1.877  -8.521  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.771  -1.687  -6.211  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.125   2.860  -0.804  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.325   1.703  -1.258  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.406   2.051   1.846  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.947   6.280   3.500  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.672   6.490   2.281  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.360   6.127   1.782  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.010   3.568   1.408  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.787   1.176  -2.076  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.847   0.782  -2.347  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.327  -1.588  -2.799  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.828  -2.851  -4.870  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.966  -1.663  -7.988  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.740   1.214  -7.112  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.991   1.370  -8.705  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.166   2.080  -7.312  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.567   1.295  -5.079  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.554   1.441   2.379  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.874   0.589   2.333  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.760  -4.851   5.930  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.530  -6.358   5.091  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.980  -5.158   2.851  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    3    1                                                       
CONECT    3    4   62    2                                                  
CONECT    4    3    5   67                                                  
CONECT    5   60    6    4                                                  
CONECT    6    5    7   68                                                  
CONECT    7    6    8   69                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   10   70   71                                             
CONECT   12   58   13   11   72                                             
CONECT   13   12   14                                                       
CONECT   14   13   43   15   17                                             
CONECT   15   14   16   73   74                                             
CONECT   16   15   75                                                       
CONECT   17   14   18                                                       
CONECT   18   38   19   17   76                                             
CONECT   19   20   18                                                       
CONECT   20   23   19   21   77                                             
CONECT   21   22   20   78   79                                             
CONECT   22   21   80                                                       
CONECT   23   36   20   24   81                                             
CONECT   24   23   25                                                       
CONECT   25   27   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28   25   82                                                  
CONECT   28   29   27   83                                                  
CONECT   29   35   30   28                                                  
CONECT   30   29   31   84                                                  
CONECT   31   30   32   85                                                  
CONECT   32   33   31   34                                                  
CONECT   33   32   86                                                       
CONECT   34   35   32   87                                                  
CONECT   35   34   29   88                                                  
CONECT   36   38   23   37   89                                             
CONECT   37   36   90                                                       
CONECT   38   18   36   39   91                                             
CONECT   39   40   38                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   92   93   94                                             
CONECT   42   40                                                            
CONECT   43   58   14   44   95                                             
CONECT   44   43   45                                                       
CONECT   45   47   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48   45   96                                                  
CONECT   48   49   47   97                                                  
CONECT   49   50   57   48                                                  
CONECT   50   49   51   98                                                  
CONECT   51   50   52   99                                                  
CONECT   52   51   54   53                                                  
CONECT   53   52  100                                                       
CONECT   54   52   57   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55  101  102  103                                             
CONECT   57   54   49  104                                                  
CONECT   58   43   12   59  105                                             
CONECT   59   58  106                                                       
CONECT   60   61    5  107                                                  
CONECT   61   62   60  108                                                  
CONECT   62    3   61   63                                                  
CONECT   63   62  109                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    4                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   18                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   53                                                            
CONECT  101   56                                                            
CONECT  102   56                                                            
CONECT  103   56                                                            
CONECT  104   57                                                            
CONECT  105   58                                                            
CONECT  106   59                                                            
CONECT  107   60                                                            
CONECT  108   61                                                            
CONECT  109   63                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  226    0
END

RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    4.4715   -1.8293    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -3.1739    2.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -3.5071    3.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.6533    3.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -3.1271    4.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -2.2613    5.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -1.2368    4.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -0.4353    5.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.6122    6.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    0.5148    4.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    1.3626    4.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    2.3334    3.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8705    3.1373    3.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    3.4428    1.9187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9173    4.9811    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₆O₂₀

Average Mass

882.8210 Da

Monoisotopic Mass

882.25824 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@@]3(O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C4[H])[C@]([H])(O[H])[C@]3([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C([H])([H])O[H])O[C@]2([H])C([H])([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C43H46O20/c1-23(46)58-40-38(54)39(60-35(51)16-8-24-4-11-27(47)12-5-24)32(20-44)59-42(40)63-43(22-45)41(61-36(52)17-10-26-7-14-29(49)31(19-26)56-3)37(53)33(62-43)21-57-34(50)15-9-25-6-13-28(48)30(18-25)55-2/h4-19,32-33,37-42,44-45,47-49,53-54H,20-22H2,1-3H3/b15-9+,16-8+,17-10+/t32-,33-,37+,38+,39-,40-,41+,42-,43+/m1/s1

InChI Key

XUUYFZFGEKDAMM-GUENEWQFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calamus quiquesetinervius	JEOL database	Chang, C. -L., et al, J. Nat. Prod. 73, 1482 (2010)

Chemical Taxonomy

Classification

Not classified

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	3.09	ALOGPS
logP	3.79	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	292.96 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	215.5 m³·mol⁻¹	ChemAxon
Polarizability	86.81 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

Not Available

References

General References

Chang, C. -L., et al. (2010). Chang, C. -L., et al, J. Nat. Prod. 73, 1482 (2010). J. Nat. Prod..

Showing NP-Card for quiquesetinerviuside E (NP0035460)

MOL for NP0035460 (quiquesetinerviuside E)

3D MOL for NP0035460 (quiquesetinerviuside E)

3D SDF for NP0035460 (quiquesetinerviuside E)

3D-SDF for NP0035460 (quiquesetinerviuside E)

PDB for NP0035460 (quiquesetinerviuside E)

3D PDB for NP0035460 (quiquesetinerviuside E)

SMILES for NP0035460 (quiquesetinerviuside E)

INCHI for NP0035460 (quiquesetinerviuside E)

Structure for NP0035460 (quiquesetinerviuside E)

3D Structure for NP0035460 (quiquesetinerviuside E)