NP-MRD: Showing NP-Card for 2''-O-(3''',4-dimethoxybenzoyl)vitexin (NP0027312)

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Record Information

Version

2.0

Created at

2021-06-19 18:58:20 UTC

Updated at

2021-06-29 23:53:21 UTC

NP-MRD ID

NP0027312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2''-O-(3''',4-dimethoxybenzoyl)vitexin

Provided By

JEOL Database JEOL Logo

Description

2''-O-(3''',4-dimethoxybenzoyl)vitexin is found in Trollius ledebouri. 2''-O-(3''',4-dimethoxybenzoyl)vitexin was first documented in 2004 (Zou, J.-H., et al.). Based on a literature review very few articles have been published on 2''-O-(3''',4'''-Dimethoxybenzoyl)vitexin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120583D          

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M  END

     RDKit          3D

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 28 58  1  0
 29 59  1  0
 14 51  1  0
 27 57  1  0
 43 69  1  0
 43 70  1  0
 43 71  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306192120583D          

 71 75  0  0  0  0            999 V2000
    7.4386   -1.8262   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.1543   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -1.4949   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.4158   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.5891   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.8564   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -2.0927   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -3.0211   -3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.1456   -1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2963   -2.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9955   -0.5272   -1.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8912   -2.3176    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -2.6939   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -3.0438    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.6970    2.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0823   -1.2366    3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.8330    4.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.0996    3.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    0.5015    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    1.6540    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7228    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809    2.8109    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    3.8334    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    4.9092    0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    3.7863    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.7004    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    0.1287    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.9153    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -0.4039   -1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    0.3175   -2.9079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9367    0.5679   -3.2326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0954    1.4416   -4.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8714    0.1630   -5.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3693   -2.9450   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -2.7813   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -3.8121   -1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -5.1306   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5360    0.5731   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.2719   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.3603   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0569   -1.8992   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7566    4.8250    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2696   -1.4707   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.3188   -5.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    0.2217   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2666   -5.4132   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
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 40  6  2  0  0  0  0
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 10 49  1  6  0  0  0
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  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O1)C(=C(O[H])C([H])=C2O[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O13/c1-39-19-8-5-14(9-21(19)40-2)30(38)43-29-26(37)25(36)22(12-31)42-28(29)24-17(34)10-16(33)23-18(35)11-20(41-27(23)24)13-3-6-15(32)7-4-13/h3-11,22,25-26,28-29,31-34,36-37H,12H2,1-2H3/t22-,25-,26+,28+,29-/m1/s1

> <INCHI_KEY>
MRJNVGUJHUWETF-QOXRKEBUSA-N

> <FORMULA>
C30H28O13

> <MOLECULAR_WEIGHT>
596.541

> <EXACT_MASS>
596.152990962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.75498801089319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.1293255459999996

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.001036977341776

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.172481647450202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791932594702244

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
148.7806

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
    7.4386   -1.8262   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.1543   -0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -1.4949   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.4158   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.5891   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.8564   -1.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -2.0927   -2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -3.0211   -3.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659   -1.1456   -1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2963   -2.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9955   -0.5272   -1.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0116   -1.2502    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -2.3176    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -2.6939   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -3.0438    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.6970    2.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -3.4406    3.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -1.6297    2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823   -1.2366    3.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.8330    4.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -0.0996    3.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    0.5015    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324    1.6540    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.7228    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809    2.8109    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0876   -0.9153    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9367    0.5679   -3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3014   -0.7204   -3.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727   -1.5707   -4.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6708   -2.7813   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -3.8121   -1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -5.1306   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -2.0145   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6486   -2.7504   -0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5360    0.5731   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3955   -2.3603   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3621    4.5942   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495    2.6880    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    1.2963   -2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400    1.0196   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576   -0.3727   -3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    1.1334   -5.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -1.4707   -4.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.3188   -5.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    0.2217   -3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -2.2559   -4.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -3.9164   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   -5.2357   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -5.8169   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -5.4132   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
  3 41  2  0
 15 16  2  0
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 33 32  1  0
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 21 19  1  0
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 19 20  2  0
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 22 23  1  0
 38 39  1  0
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 29 23  1  0
 40  6  2  0
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  1 46  1  0
M  END

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       7.439  -1.826  -0.851  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.321  -1.154  -0.280  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.093  -1.495  -0.789  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.203  -0.416  -0.859  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.905  -0.589  -1.333  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.487  -1.856  -1.742  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.128  -2.093  -2.282  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.836  -3.021  -3.019  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.266  -1.146  -1.847  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.122  -1.296  -2.247  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.996  -0.527  -1.223  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.012  -1.250   0.119  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.891  -2.318   0.373  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.843  -2.694  -0.534  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.849  -3.044   1.561  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.931  -2.697   2.543  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.944  -3.441   3.692  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.055  -1.630   2.333  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.082  -1.237   3.360  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.006  -1.833   4.428  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.793  -0.100   3.055  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.685   0.501   1.863  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.532   1.654   1.491  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.888   1.723   1.857  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.681   2.811   1.478  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.122   3.833   0.722  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.857   4.909   0.325  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.788   3.786   0.342  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.996   2.700   0.724  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.224   0.129   0.885  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.088  -0.915   1.130  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.360  -0.404  -1.673  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.457   0.318  -2.908  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.937   0.568  -3.233  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.095   1.442  -4.344  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.776  -0.496  -4.011  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.871   0.163  -5.279  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.301  -0.720  -3.665  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.773  -1.571  -4.700  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.369  -2.945  -1.666  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.671  -2.781  -1.172  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.559  -3.812  -1.018  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.113  -5.131  -1.311  0.00  0.00           C+0
HETATM   44  H   UNK     0       7.313  -2.014  -1.923  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.649  -2.750  -0.305  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.310  -1.174  -0.733  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.536   0.573  -0.552  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.244   0.272  -1.390  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.395  -2.360  -2.247  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.609   0.489  -1.077  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.057  -1.899  -1.064  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.538  -3.868   1.724  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.257  -3.086   4.300  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.486   0.201   3.831  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.353   0.920   2.426  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.726   2.834   1.774  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.757   4.825   0.684  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.362   4.594  -0.247  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.050   2.688   0.423  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.969   1.296  -2.809  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.440   1.020  -2.371  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.458  -0.373  -3.444  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.475   1.133  -5.040  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.270  -1.471  -4.120  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.242  -0.319  -5.859  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.747   0.222  -3.755  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.198  -2.256  -4.295  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.009  -3.916  -1.993  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.869  -5.236  -2.373  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.937  -5.817  -1.091  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.267  -5.413  -0.677  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3   41    4    2                                                  
CONECT    4    5    3   47                                                  
CONECT    5    4    6   48                                                  
CONECT    6   40    7    5                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   11   38    9   49                                             
CONECT   11   10   32   12   50                                             
CONECT   12   13   31   11                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   51                                                       
CONECT   15   16   13   52                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   53                                                       
CONECT   18   16   31   19                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   54                                                  
CONECT   22   30   21   23                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   57                                                       
CONECT   28   26   29   58                                                  
CONECT   29   28   23   59                                                  
CONECT   30   31   22                                                       
CONECT   31   12   18   30                                                  
CONECT   32   33   11                                                       
CONECT   33   36   32   34   60                                             
CONECT   34   35   33   61   62                                             
CONECT   35   34   63                                                       
CONECT   36   38   33   37   64                                             
CONECT   37   36   65                                                       
CONECT   38   10   36   39   66                                             
CONECT   39   38   67                                                       
CONECT   40   41    6   68                                                  
CONECT   41    3   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   69   70   71                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   21                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   43                                                            
CONECT   70   43                                                            
CONECT   71   43                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

RDKit          3D

71 75  0  0  0  0  0  0  0  0999 V2000
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    4.8687   -5.2357   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -5.8169   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -5.4132   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
  3 41  2  0
 15 16  2  0
 13 12  2  0
 12 31  1  0
 18 16  1  0
 18 31  2  0
 41 40  1  0
 10 11  1  0
 10 38  1  0
 36 38  1  0
 36 33  1  0
 33 32  1  0
 18 19  1  0
 31 30  1  0
 30 22  1  0
 22 21  2  0
 21 19  1  0
 32 11  1  0
 19 20  2  0
 16 17  1  0
 36 37  1  0
 22 23  1  0
 38 39  1  0
 23 24  2  0
 10  9  1  0
 24 25  1  0
 25 26  2  0
  4  3  1  0
 26 28  1  0
 34 35  1  0
 28 29  2  0
 29 23  1  0
 40  6  2  0
 13 14  1  0
  9  7  1  0
 26 27  1  0
  7  6  1  0
 41 42  1  0
  6  5  1  0
 42 43  1  0
  7  8  2  0
  3  2  1  0
 15 13  1  0
  2  1  1  0
 33 34  1  0
 11 12  1  0
  5 48  1  0
  4 47  1  0
 40 68  1  0
 11 50  1  1
 36 64  1  6
 37 65  1  0
 38 66  1  1
 39 67  1  0
 10 49  1  6
 34 61  1  0
 34 62  1  0
 33 60  1  1
 35 63  1  0
 15 52  1  0
 21 54  1  0
 17 53  1  0
 24 55  1  0
 25 56  1  0
 28 58  1  0
 29 59  1  0
 14 51  1  0
 27 57  1  0
 43 69  1  0
 43 70  1  0
 43 71  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈O₁₃

Average Mass

596.5410 Da

Monoisotopic Mass

596.15299 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4-dimethoxybenzoate

Traditional Name

(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O1)C(=C(O[H])C([H])=C2O[H])[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H28O13/c1-39-19-8-5-14(9-21(19)40-2)30(38)43-29-26(37)25(36)22(12-31)42-28(29)24-17(34)10-16(33)23-18(35)11-20(41-27(23)24)13-3-6-15(32)7-4-13/h3-11,22,25-26,28-29,31-34,36-37H,12H2,1-2H3/t22-,25-,26+,28+,29-/m1/s1

InChI Key

MRJNVGUJHUWETF-QOXRKEBUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Trollius ledebouri	JEOL database	Zou, J.-H., et al, J. Nat. Prod. 67, 664 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
P-methoxybenzoic acid or derivatives
Glycosyl compound
M-methoxybenzoic acid or derivatives
Chromone
C-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
Benzoate ester
1-benzopyran
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
1,2-diol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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	2.32	ALOGPS
logP	2.13	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.78 m³·mol⁻¹	ChemAxon
Polarizability	58.75 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

10189020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21578038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zou, J.-H., et al. (2004). Zou, J.-H., et al, J. Nat. Prod. 67, 664 (2004). J. Nat. Prod..

Showing NP-Card for 2''-O-(3''',4-dimethoxybenzoyl)vitexin (NP0027312)

MOL for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

3D MOL for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

3D SDF for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

3D-SDF for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

PDB for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

3D PDB for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

SMILES for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

INCHI for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

Structure for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)

3D Structure for NP0027312 (2''-O-(3''',4-dimethoxybenzoyl)vitexin)