Np mrd loader

Showing NP-Card for quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+ (NP0025337)

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Record Information
Version2.0
Created at2021-06-19 17:29:07 UTC
Updated at2021-06-29 23:50:14 UTC
NP-MRD IDNP0025337
Secondary Accession NumbersNone
Natural Product Identification
Common Namequercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+
Provided ByJEOL DatabaseJEOL Logo
Description2-(3,4-Dihydroxyphenyl)-3-[6-O-[3-O-(beta-D-glucopyranosyl)-4-O-[(E)-4-hydroxycinnamoyl]-alpha-L-rhamnopyranosyl]-beta-D-galactopyranosyloxy]-5-hydroxy-7-(alpha-L-rhamnopyranosyloxy)-4H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+ is found in Aconitum anthora L. (Ranunculaceae). quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+ was first documented in 2008 (Mariani, C., et al.). Based on a literature review very few articles have been published on 2-(3,4-Dihydroxyphenyl)-3-[6-O-[3-O-(beta-D-glucopyranosyl)-4-O-[(E)-4-hydroxycinnamoyl]-alpha-L-rhamnopyranosyl]-beta-D-galactopyranosyloxy]-5-hydroxy-7-(alpha-L-rhamnopyranosyloxy)-4H-1-benzopyran-4-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)


  Mrv1652306192119293D          

131138  0  0  0  0            999 V2000
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 55115  1  0  0  0  0
 55116  1  0  0  0  0
 54114  1  1  0  0  0
 56117  1  0  0  0  0
M  END
Download

3D MOL for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)

     RDKit          3D

131138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)


  Mrv1652306192119293D          

131138  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025337

> <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[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H56O27/c1-16-30(55)34(59)37(62)46(67-16)69-21-12-24(53)29-25(13-21)70-42(19-6-9-22(51)23(52)11-19)43(33(29)58)74-48-39(64)36(61)32(57)27(72-48)15-66-45-40(65)44(75-47-38(63)35(60)31(56)26(14-49)71-47)41(17(2)68-45)73-28(54)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-41,44-53,55-57,59-65H,14-15H2,1-2H3/b10-5+/t16-,17-,26+,27+,30-,31+,32-,34+,35-,36-,37+,38+,39+,40+,41-,44-,45+,46-,47-,48-/m0/s1

> <INCHI_KEY>
YMZBVMSUANSVLO-MMGDPGAJSA-N

> <FORMULA>
C48H56O27

> <MOLECULAR_WEIGHT>
1064.949

> <EXACT_MASS>
1064.300896543

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
105.23959177868844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-1.130429351

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.512144847413305

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0816983619953975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476951303503656

> <JCHEM_POLAR_SURFACE_AREA>
429.89000000000016

> <JCHEM_REFRACTIVITY>
244.70770000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)

     RDKit          3D

131138  0  0  0  0  0  0  0  0999 V2000
   -4.4361    0.6474    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    0.9755    1.0800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9185    1.9578    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    2.3981   -0.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7496    1.3215   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    1.2311   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    2.2705   -1.3481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8481    1.9230   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    2.8478   -1.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956    2.4355   -1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    1.9081   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    0.6916   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1758   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920   -0.6231   -2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -1.4481   -3.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -1.8313   -3.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -2.6383   -4.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.4065   -3.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4481    0.1204    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4376    0.7981    4.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7237   -2.0515    5.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -3.3027    5.7872 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6167   -4.4077    4.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381   -3.4002    6.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8758   -4.6761    6.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978   -2.3060    7.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2918   -1.9904    7.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -1.0488    6.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8022    0.0976    7.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8327    3.8522    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.436   0.647   2.490  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.951   0.976   1.080  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.918   1.958   1.209  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.379   2.398  -0.041  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.750   1.321  -0.730  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.342   1.231  -0.539  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.457   2.271  -1.348  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.848   1.923  -1.242  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.715   2.848  -1.906  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.096   2.436  -1.839  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.458   1.908  -0.610  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.025   0.692  -0.497  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.262  -0.176  -1.666  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.192  -0.623  -2.462  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.422  -1.448  -3.565  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.720  -1.831  -3.863  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.946  -2.638  -4.941  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.787  -1.407  -3.076  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.041  -1.828  -3.427  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.569  -0.583  -1.976  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.448   0.120   0.691  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.233   0.803   1.861  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.618   0.163   3.043  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.438   0.798   4.273  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.761   0.288   5.499  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.525  -0.930   5.549  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.724  -2.051   5.165  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.051  -3.303   5.787  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.617  -4.408   4.830  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.538  -3.400   6.147  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.876  -4.676   6.691  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.898  -2.306   7.161  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.292  -1.990   7.001  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.037  -1.049   6.997  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.802   0.098   7.408  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.864   2.073   4.308  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.486   2.709   3.127  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.945   3.961   3.249  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.666   2.072   1.898  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.277   2.707   0.633  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.833   3.852   0.635  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.374   2.955  -3.406  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.178   3.952  -4.065  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.905   3.342  -3.568  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.558   3.386  -4.958  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.008   2.353  -2.821  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.097   1.069  -3.448  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.475   2.963  -0.954  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.055   4.154  -0.397  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.556   1.901  -1.169  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.592   2.504  -1.965  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.636   1.971  -3.291  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.411   2.236  -3.963  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.397   1.721  -5.306  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.995   1.942  -5.897  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.034   1.095  -5.250  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.484   2.416  -6.136  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.537   1.878  -7.459  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.848   2.216  -5.466  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.839   2.963  -6.190  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.817   2.650  -4.003  0.00  0.00           C+0
HETATM   62  O   UNK     0      -8.071   2.302  -3.394  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.121   1.440   0.185  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.007   0.306  -0.006  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.289   0.571  -0.354  0.00  0.00           C+0
HETATM   66  O   UNK     0      -7.791   1.664  -0.556  0.00  0.00           O+0
HETATM   67  C   UNK     0      -7.989  -0.722  -0.492  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.239  -0.756  -0.978  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.024  -1.986  -1.143  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.445  -3.205  -1.529  0.00  0.00           C+0
HETATM   71  C   UNK     0     -10.234  -4.347  -1.702  0.00  0.00           C+0
HETATM   72  C   UNK     0     -11.607  -4.267  -1.500  0.00  0.00           C+0
HETATM   73  O   UNK     0     -12.414  -5.354  -1.658  0.00  0.00           O+0
HETATM   74  C   UNK     0     -12.202  -3.067  -1.134  0.00  0.00           C+0
HETATM   75  C   UNK     0     -11.413  -1.927  -0.962  0.00  0.00           C+0
HETATM   76  H   UNK     0      -5.188  -0.147   2.486  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.864   1.534   2.971  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.597   0.326   3.116  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.512   0.056   0.670  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.669   3.198   0.192  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.039   0.224  -0.848  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.095   1.298   0.528  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.320   3.256  -0.885  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.630   3.840  -1.447  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.168  -0.336  -2.228  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.595  -1.788  -4.181  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.915  -2.773  -4.948  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.676  -1.463  -2.788  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.399  -0.250  -1.361  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.036  -0.837   2.972  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.388  -0.841   4.875  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.443  -3.397   6.696  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.761  -5.401   5.265  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.177  -4.350   3.890  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.558  -4.294   4.572  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.141  -3.273   5.239  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.826  -4.628   6.914  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.799  -2.677   8.188  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.387  -1.089   7.379  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.171  -1.119   7.668  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.247   0.876   7.199  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.710   2.577   5.259  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.744   4.299   2.347  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.578   2.007  -3.920  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.106   3.699  -3.894  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.745   4.356  -3.181  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.310   3.833  -5.396  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.036   2.673  -2.893  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.411   1.171  -4.287  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.050   3.253  -1.920  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.873   4.309  -0.910  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.143   1.025  -1.688  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.811   0.889  -3.220  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.577   0.639  -5.264  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.667   2.974  -5.740  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.961   1.719  -6.968  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.266   0.178  -5.481  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.273   3.489  -6.225  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.351   2.252  -7.855  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.158   1.166  -5.547  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.639   2.939  -5.625  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.731   3.742  -3.937  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.950   2.415  -2.422  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.669   2.257   0.671  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.454  -1.609  -0.178  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.743   0.168  -1.257  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.376  -3.280  -1.711  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.762  -5.278  -1.998  0.00  0.00           H+0
HETATM  129  H   UNK     0     -11.867  -6.114  -1.914  0.00  0.00           H+0
HETATM  130  H   UNK     0     -13.277  -3.016  -0.984  0.00  0.00           H+0
HETATM  131  H   UNK     0     -11.895  -0.995  -0.677  0.00  0.00           H+0
CONECT    1    2   76   77   78                                             
CONECT    2    3    1   63   79                                             
CONECT    3    2    4                                                       
CONECT    4    3   48    5   80                                             
CONECT    5    6    4                                                       
CONECT    6    7    5   81   82                                             
CONECT    7    8   46    6   83                                             
CONECT    8    9    7                                                       
CONECT    9    8   42   10   84                                             
CONECT   10   11    9                                                       
CONECT   11   40   12   10                                                  
CONECT   12   11   21   13                                                  
CONECT   13   14   20   12                                                  
CONECT   14   13   15   85                                                  
CONECT   15   14   16   86                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   87                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18   88                                                       
CONECT   20   18   13   89                                                  
CONECT   21   22   12                                                       
CONECT   22   23   39   21                                                  
CONECT   23   22   24   90                                                  
CONECT   24   25   36   23                                                  
CONECT   25   24   26                                                       
CONECT   26   34   27   25   91                                             
CONECT   27   26   28                                                       
CONECT   28   27   30   29   92                                             
CONECT   29   28   93   94   95                                             
CONECT   30   32   28   31   96                                             
CONECT   31   30   97                                                       
CONECT   32   30   34   33   98                                             
CONECT   33   32   99                                                       
CONECT   34   32   26   35  100                                             
CONECT   35   34  101                                                       
CONECT   36   24   37  102                                                  
CONECT   37   38   36   39                                                  
CONECT   38   37  103                                                       
CONECT   39   22   40   37                                                  
CONECT   40   39   11   41                                                  
CONECT   41   40                                                            
CONECT   42   44    9   43  104                                             
CONECT   43   42  105                                                       
CONECT   44   46   42   45  106                                             
CONECT   45   44  107                                                       
CONECT   46    7   44   47  108                                             
CONECT   47   46  109                                                       
CONECT   48    4   50   49  110                                             
CONECT   49   48  111                                                       
CONECT   50   51   48   63  112                                             
CONECT   51   50   52                                                       
CONECT   52   61   53   51  113                                             
CONECT   53   54   52                                                       
CONECT   54   57   53   55  114                                             
CONECT   55   56   54  115  116                                             
CONECT   56   55  117                                                       
CONECT   57   59   54   58  118                                             
CONECT   58   57  119                                                       
CONECT   59   61   57   60  120                                             
CONECT   60   59  121                                                       
CONECT   61   52   59   62  122                                             
CONECT   62   61  123                                                       
CONECT   63   64   50    2  124                                             
CONECT   64   63   65                                                       
CONECT   65   66   64   67                                                  
CONECT   66   65                                                            
CONECT   67   68   65  125                                                  
CONECT   68   69   67  126                                                  
CONECT   69   70   75   68                                                  
CONECT   70   69   71  127                                                  
CONECT   71   72   70  128                                                  
CONECT   72   74   71   73                                                  
CONECT   73   72  129                                                       
CONECT   74   72   75  130                                                  
CONECT   75   69   74  131                                                  
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    2                                                            
CONECT   80    4                                                            
CONECT   81    6                                                            
CONECT   82    6                                                            
CONECT   83    7                                                            
CONECT   84    9                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   17                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   23                                                            
CONECT   91   26                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   38                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   52                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   55                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   60                                                            
CONECT  122   61                                                            
CONECT  123   62                                                            
CONECT  124   63                                                            
CONECT  125   67                                                            
CONECT  126   68                                                            
CONECT  127   70                                                            
CONECT  128   71                                                            
CONECT  129   73                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  276    0
END
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3D PDB for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)

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SMILES for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])=C1[H]
Download
INCHI for NP0025337 (quercetin 3-O-((beta-D-glucopyranosyl-(1-3)-(4-O-(E-p-coumaroyl))-alpha-L+)
InChI=1S/C48H56O27/c1-16-30(55)34(59)37(62)46(67-16)69-21-12-24(53)29-25(13-21)70-42(19-6-9-22(51)23(52)11-19)43(33(29)58)74-48-39(64)36(61)32(57)27(72-48)15-66-45-40(65)44(75-47-38(63)35(60)31(56)26(14-49)71-47)41(17(2)68-45)73-28(54)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-41,44-53,55-57,59-65H,14-15H2,1-2H3/b10-5+/t16-,17-,26+,27+,30-,31+,32-,34+,35-,36-,37+,38+,39+,40+,41-,44-,45+,46-,47-,48-/m0/s1
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View in JSmol
Synonyms
ValueSource
2-(3,4-Dihydroxyphenyl)-3-[6-O-[3-O-(b-D-glucopyranosyl)-4-O-[(e)-4-hydroxycinnamoyl]-a-L-rhamnopyranosyl]-b-D-galactopyranosyloxy]-5-hydroxy-7-(a-L-rhamnopyranosyloxy)-4H-1-benzopyran-4-oneGenerator
2-(3,4-Dihydroxyphenyl)-3-[6-O-[3-O-(β-D-glucopyranosyl)-4-O-[(e)-4-hydroxycinnamoyl]-α-L-rhamnopyranosyl]-β-D-galactopyranosyloxy]-5-hydroxy-7-(α-L-rhamnopyranosyloxy)-4H-1-benzopyran-4-oneGenerator
Chemical FormulaC48H56O27
Average Mass1064.9490 Da
Monoisotopic Mass1064.30090 Da
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C48H56O27/c1-16-30(55)34(59)37(62)46(67-16)69-21-12-24(53)29-25(13-21)70-42(19-6-9-22(51)23(52)11-19)43(33(29)58)74-48-39(64)36(61)32(57)27(72-48)15-66-45-40(65)44(75-47-38(63)35(60)31(56)26(14-49)71-47)41(17(2)68-45)73-28(54)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-41,44-53,55-57,59-65H,14-15H2,1-2H3/b10-5+/t16-,17-,26+,27+,30-,31+,32-,34+,35-,36-,37+,38+,39+,40+,41-,44-,45+,46-,47-,48-/m0/s1
InChI KeyYMZBVMSUANSVLO-MMGDPGAJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aconitum anthoraJEOL database
    • Mariani, C., et al, Phytochem. 69, 1220 (2008)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • Flavonoid-3-o-glycoside
    • 

  • Flavonoid-7-o-glycoside
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid ester
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • Styrene
    • 

  • Fatty acid ester
    • 

  • Pyranone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.88ALOGPS
logP-1.1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area429.89 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity244.71 m³·mol⁻¹ChemAxon
Polarizability105.24 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24854055  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mariani, C., et al. (2008). Mariani, C., et al, Phytochem. 69, 1220 (2008). Phytochem..