NP-MRD: Showing NP-Card for {3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0198306)

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Record Information

Version

2.0

Created at

2022-09-04 16:44:09 UTC

Updated at

2022-09-04 16:44:09 UTC

NP-MRD ID

NP0198306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

{3,4-Dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. {3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Polygala karensium. {3,4-Dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506152D          

 64 68  0  0  0  0            999 V2000
   -2.1723    4.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    3.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -0.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -2.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749   -3.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -4.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -6.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -5.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -3.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -5.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -4.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -4.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742   -5.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589   -4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173   -3.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -3.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -2.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -1.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    3.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    4.0439    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
  6  5  1  4  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  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  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 31 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 42 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 12 57  1  0  0  0  0
 57 58  1  0  0  0  0
  5 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  2  0  0  0  0
  3 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
   -9.6900    3.3873    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1843    4.6772    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8286    5.0127    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072    4.0803    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975    4.4374    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    3.4916    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058    2.2462    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    1.3606    2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    1.8695    2.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    0.0580    2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -0.8452    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -1.0380    1.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9329   -1.9032    2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -2.3819    1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5919   -3.8094    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4024   -5.1259   -0.4526 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4318   -1.5662   -0.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
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 64116  1  0
M  END


  Mrv1533004241506152D          

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M  END
> <DATABASE_ID>
NP0198306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)34(52)36(62-38-35(53)33(51)30(48)23(13-41)59-38)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H2,1-4H3

> <INCHI_KEY>
RRGHLTAMGZOEOR-UHFFFAOYSA-N

> <FORMULA>
C40H52O24

> <MOLECULAR_WEIGHT>
916.832

> <EXACT_MASS>
916.284852554

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
90.01903193392837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-1.4697048793333334

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588590704950526

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.98730868416743

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957537716

> <JCHEM_POLAR_SURFACE_AREA>
358.20000000000005

> <JCHEM_REFRACTIVITY>
210.1374

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.055   8.373   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.579   6.908   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.610   5.764   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.134   4.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.164   3.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.688   1.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.182   1.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.706  -0.095   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.736  -1.239   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.200  -0.415   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.724  -1.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.783  -2.200   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.258  -3.664   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.765  -3.984   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.241  -5.449   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.210  -6.594   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.180  -5.449   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.327  -5.769   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.456  -7.499   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.980  -8.963   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.885 -10.209   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.259 -11.616   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.440  -8.963   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.535 -10.209   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.964  -7.499   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.500  -7.023   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.645  -8.053   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.325  -9.560   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.109  -7.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.254  -8.608   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.718  -8.132   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.863  -9.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.327  -8.687   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.472  -9.717   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.937  -9.241   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.648  -7.180   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.112  -6.704   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.503  -6.150   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.823  -4.643   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.679  -3.613   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.039  -6.626   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.795  -2.840   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.302  -3.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.332  -2.016   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.856  -0.551   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.887   0.593   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.411   2.058   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.441   3.202   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.393   0.273   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.423   1.418   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.869  -1.191   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.375  -1.512   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.838  -2.336   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.314  -3.801   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.319  -1.375   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.350  -0.231   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.813  -1.055   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.337   0.409   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.670   3.475   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.146   4.940   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.653   5.260   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -9.129   6.724   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.116   6.084   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.592   7.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   59                                                  
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   57                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   31                                                       
CONECT   42   14   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
CONECT   55   42   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   12   58                                                  
CONECT   58   57                                                            
CONECT   59    5   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60    3   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Value	Source
{3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₀H₅₂O₂₄

Average Mass

916.8320 Da

Monoisotopic Mass

916.28485 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)34(52)36(62-38-35(53)33(51)30(48)23(13-41)59-38)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H2,1-4H3

InChI Key

RRGHLTAMGZOEOR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polygala karensium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl thioether
Alkylarylthioether
Aryl bromide
Aryl halide
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfenyl compound
Thioether
Azacycle
Organosulfur compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.16	ALOGPS
logP	-1.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	358.2 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	210.14 m³·mol⁻¹	ChemAxon
Polarizability	90.02 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0198306)

MOL for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0198306 ({3,4-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)