NP-MRD: Showing NP-Card for herbacetin 8-O-beta-D-glucopyranoside (NP0037541)

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Record Information

Version

2.0

Created at

2021-06-20 20:26:33 UTC

Updated at

2021-06-30 00:09:48 UTC

NP-MRD ID

NP0037541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

herbacetin 8-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

Herbacin[glycoside] belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. herbacetin 8-O-beta-D-glucopyranoside is found in Allium triquetrum, Althaea rosea , Calluna vulgaris , Limonium sinuatum , Nerium oleander L. and Rhodiola algida. herbacetin 8-O-beta-D-glucopyranoside was first documented in 2008 (Ibrahim, A.,et al.). Based on a literature review very few articles have been published on Herbacin[glycoside].

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122263D          

 53 56  0  0  0  0            999 V2000
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   -2.0813   -2.3067    3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -3.2081    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -4.2652    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -2.9602    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -3.7989   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -4.1082   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -4.8780   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122263D          

 53 56  0  0  0  0            999 V2000
   -2.2022   -2.5049    4.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -2.3067    3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2133   -1.1119   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.3951   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.4300   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    2.5490   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.9900    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.9618   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.7066   -4.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.9739   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.9058   -4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.1290   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.5665   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.9333   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    1.5070    3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.1456    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  2  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 14 15  2  0  0  0  0
  2  1  2  0  0  0  0
 14 13  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  0  0  0  0
 33  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  3  5  2  0  0  0  0
  5 13  1  0  0  0  0
 14 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 28 30  2  0  0  0  0
  7  8  1  0  0  0  0
 28 15  1  0  0  0  0
  8  9  2  0  0  0  0
 17 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
 20 21  1  0  0  0  0
  9 11  1  0  0  0  0
 28 29  1  0  0  0  0
 19 20  1  0  0  0  0
 17 16  1  0  0  0  0
 10 37  1  0  0  0  0
 30 52  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 32 53  1  0  0  0  0
  4 34  1  0  0  0  0
 17 40  1  1  0  0  0
 22 45  1  6  0  0  0
 23 46  1  0  0  0  0
 24 47  1  1  0  0  0
 25 48  1  0  0  0  0
 26 49  1  6  0  0  0
 27 50  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 19 41  1  1  0  0  0
 21 44  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m1/s1

> <INCHI_KEY>
WWEKCPWUOZWBRI-KKPQBLLMSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.379

> <EXACT_MASS>
464.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.949263545529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.11176862933333379

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.113977261115592

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.762520197818015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662201247

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.0066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.2022   -2.5049    4.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -2.3067    3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -3.2081    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -4.2652    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -2.9602    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -3.7989   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -4.1082   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -4.8780   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -5.3351   -2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -6.0867   -3.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -5.0363   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -4.2698   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -1.9093    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -1.0411    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.0192    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.1886   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.2566   -1.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7575    0.8315   -1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    0.4554   -1.8406 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9959    1.6353   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    1.8901   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.0897   -3.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1482   -0.3388   -3.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -1.0364   -3.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6580   -1.2817   -4.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.6790   -2.7918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3134   -1.8191   -2.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.9379    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    2.0055    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.7925    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.2718    3.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.3621    4.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.1848    2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -4.2023    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -3.7520    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311   -5.1057   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882   -6.2391   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -5.4000   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -4.0516   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -1.1119   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.3951   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.4300   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    2.5490   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.9900    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.9618   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.7066   -4.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.9739   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.9058   -4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.1290   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.5665   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.9333   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    1.5070    3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.1456    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  2  0
 11 12  2  0
 12  6  1  0
 14 15  2  0
  2  1  2  0
 14 13  1  0
 31 32  1  0
  9 10  1  0
 33  2  1  0
  3  4  1  0
  2  3  1  0
 15 16  1  0
  3  5  2  0
  5 13  1  0
 14 33  1  0
  5  6  1  0
  6  7  2  0
 28 30  2  0
  7  8  1  0
 28 15  1  0
  8  9  2  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 30 31  1  0
 20 21  1  0
  9 11  1  0
 28 29  1  0
 19 20  1  0
 17 16  1  0
 10 37  1  0
 30 52  1  0
  7 35  1  0
  8 36  1  0
 11 38  1  0
 12 39  1  0
 32 53  1  0
  4 34  1  0
 17 40  1  1
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
 20 42  1  0
 20 43  1  0
 19 41  1  1
 21 44  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.202  -2.505   4.219  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.081  -2.307   3.012  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.732  -3.208   2.035  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.465  -4.265   2.539  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.561  -2.960   0.724  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.151  -3.799  -0.339  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.521  -4.108  -0.353  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.070  -4.878  -1.383  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.249  -5.335  -2.407  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.741  -6.087  -3.432  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.893  -5.036  -2.417  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.345  -4.270  -1.386  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.804  -1.909   0.223  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.207  -1.041   1.103  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.469   0.019   0.571  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.427   0.189  -0.790  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.827  -0.257  -1.336  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.758   0.832  -1.303  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.042   0.455  -1.841  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.996   1.635  -1.630  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.149   1.890  -0.231  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.902   0.090  -3.323  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.148  -0.339  -3.870  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.875  -1.036  -3.477  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.658  -1.282  -4.875  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.556  -0.679  -2.792  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.313  -1.819  -2.863  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.149   0.938   1.425  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.851   2.006   0.941  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.061   0.793   2.805  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.665  -0.272   3.335  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.718  -0.362   4.700  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.301  -1.185   2.486  0.00  0.00           C+0
HETATM   34  H   UNK     0      -3.380  -4.202   3.513  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.173  -3.752   0.442  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.131  -5.106  -1.366  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.688  -6.239  -3.278  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.262  -5.400  -3.223  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.280  -4.052  -1.407  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.213  -1.112  -0.762  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.425  -0.395  -1.261  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.988   1.430  -2.042  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.603   2.549  -2.088  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.253   1.990   0.144  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.573   0.962  -3.902  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.934  -0.707  -4.752  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.277  -1.974  -3.072  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.905  -1.906  -4.915  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.059   0.129  -3.343  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.143  -1.567  -2.410  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.846   1.933  -0.036  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.547   1.507   3.464  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.258  -1.146   4.946  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1   33    3                                                  
CONECT    3    4    2    5                                                  
CONECT    4    3   34                                                       
CONECT    5    3   13    6                                                  
CONECT    6   12    5    7                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9   37                                                       
CONECT   11   12    9   38                                                  
CONECT   12   11    6   39                                                  
CONECT   13   14    5                                                       
CONECT   14   15   13   33                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   26   18   16   40                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   41                                             
CONECT   20   21   19   42   43                                             
CONECT   21   20   44                                                       
CONECT   22   24   19   23   45                                             
CONECT   23   22   46                                                       
CONECT   24   26   22   25   47                                             
CONECT   25   24   48                                                       
CONECT   26   17   24   27   49                                             
CONECT   27   26   50                                                       
CONECT   28   30   15   29                                                  
CONECT   29   28   51                                                       
CONECT   30   28   31   52                                                  
CONECT   31   33   32   30                                                  
CONECT   32   31   53                                                       
CONECT   33   31    2   14                                                  
CONECT   34    4                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   32                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

53 56  0  0  0  0  0  0  0  0999 V2000
   -2.2022   -2.5049    4.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -2.3067    3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -3.2081    2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -4.2652    2.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -2.9602    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -3.7989   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -4.1082   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -4.8780   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -5.3351   -2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -6.0867   -3.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -5.0363   -2.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -4.2698   -1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -1.9093    0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4686    0.0192    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273    0.1886   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.2566   -1.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7575    0.8315   -1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    0.4554   -1.8406 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9959    1.6353   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    1.8901   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.0897   -3.3233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1482   -0.3388   -3.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -1.0364   -3.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6580   -1.2817   -4.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.6790   -2.7918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3134   -1.8191   -2.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.9379    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    2.0055    0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.7925    2.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.2718    3.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.3621    4.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.1848    2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -4.2023    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -3.7520    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311   -5.1057   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6882   -6.2391   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -5.4000   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -4.0516   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -1.1119   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -0.3951   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.4300   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    2.5490   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    1.9900    0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.9618   -3.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.7066   -4.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.9739   -3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -1.9058   -4.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.1290   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -1.5665   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.9333   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    1.5070    3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.1456    4.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  2  0
 11 12  2  0
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 14 15  2  0
  2  1  2  0
 14 13  1  0
 31 32  1  0
  9 10  1  0
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  3  4  1  0
  2  3  1  0
 15 16  1  0
  3  5  2  0
  5 13  1  0
 14 33  1  0
  5  6  1  0
  6  7  2  0
 28 30  2  0
  7  8  1  0
 28 15  1  0
  8  9  2  0
 17 26  1  0
 26 24  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 30 31  1  0
 20 21  1  0
  9 11  1  0
 28 29  1  0
 19 20  1  0
 17 16  1  0
 10 37  1  0
 30 52  1  0
  7 35  1  0
  8 36  1  0
 11 38  1  0
 12 39  1  0
 32 53  1  0
  4 34  1  0
 17 40  1  1
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
 20 42  1  0
 20 43  1  0
 19 41  1  1
 21 44  1  0
 29 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₂

Average Mass

464.3790 Da

Monoisotopic Mass

464.09548 Da

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=C2O1

InChI Identifier

InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m1/s1

InChI Key

WWEKCPWUOZWBRI-KKPQBLLMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Allium triquetrum	LOTUS Database	35616633
Althaea rosea	Plant	KNApSAcK
Calluna vulgaris	Plant	KNApSAcK
Limonium sinuatum	Plant	KNApSAcK
Nerium oleander	JEOL database	Ibrahim, A.,et al, Chem. Pharm. Bull. 56, 1253 (2008)
Rhodiola algida	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glycosides

Alternative Parents

Substituents

Flavonoid-8-o-glycoside
3-hydroxyflavone
Hydroxyflavonoid
3-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
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	0.51	ALOGPS
logP	-0.11	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.01 m³·mol⁻¹	ChemAxon
Polarizability	43.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

20133430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20834275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ibrahim, A.,et al. (2008). Ibrahim, A.,et al, Chem. Pharm. Bull. 56, 1253 (2008). Chem. Pharm. Bull..

Showing NP-Card for herbacetin 8-O-beta-D-glucopyranoside (NP0037541)

MOL for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

3D MOL for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

3D SDF for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

3D-SDF for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

PDB for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

3D PDB for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

SMILES for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

INCHI for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

Structure for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)

3D Structure for NP0037541 (herbacetin 8-O-beta-D-glucopyranoside)