NP-MRD: Showing NP-Card for 3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0206469)

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Record Information

Version

2.0

Created at

2022-09-05 02:43:45 UTC

Updated at

2022-09-05 02:43:45 UTC

NP-MRD ID

NP0206469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Description

Kaempferol 3-[glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside], also known as kaempferol 3-(3R-glucosylrutinoside), belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Kaempferol 3-[glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-[glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside] is found, on average, in the highest concentration within tea. 3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is found in Camellia sinensis. This could make kaempferol 3-[glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside] a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 10251208342D          

 53 58  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9253   -5.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9193   -6.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2018   -6.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4904   -6.4835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4964   -5.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2138   -5.2512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7849   -5.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -6.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1958   -7.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6307   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6248   -7.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0945   -1.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8289   -2.3301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8707   -3.1541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1780   -3.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4436   -3.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4018   -2.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6674   -2.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2198   -4.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051   -3.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5216   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679    0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -0.7839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2445   -1.1912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5330   -0.7736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5390    0.0514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2564    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275    0.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -1.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -2.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 40  1  1  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
 53 38  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  1  0  0  0
 44 53  1  1  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
    1.9990    4.5359   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8265   -0.4830    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    0.0060    1.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975    0.0743    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.0709    0.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3426   -0.6619   -0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159   -1.1176   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760   -0.3853   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    0.9992   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.6442   -1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5278    2.9846   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    3.6689   -1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    5.0166   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8138    1.7160   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718   -0.9883   -0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -2.2097   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3197   -2.7915   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343   -4.0962    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8067   -4.6889    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8500    1.4895   -0.6032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1903    1.5037   -0.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4520   -0.0664    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722   -1.2763    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1430   -1.2649    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.2419    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832   -1.7321   -1.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6833   -2.6019   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456   -0.5753   -1.9183 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1072    0.0392   -1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1822   -2.2255   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1433   -5.1936   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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M  END


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M  END
> <DATABASE_ID>
NP0206469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

> <INCHI_KEY>
MFIXKYXSBNIMPX-CHLFRWFTSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
71.3351281817147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-2.336031298999999

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440101121778923

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889124765395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345029468

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
170.57750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-12         0                                  
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HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -14.794 -10.582   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.783 -12.122   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.443 -12.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.115 -12.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.127 -10.563   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.466  -9.802   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.798  -9.783   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.776 -12.863   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.432 -14.422   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -16.111 -12.901   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.100 -14.441   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -13.243  -3.648   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.614  -4.350   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.692  -5.888   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.399  -6.724   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.028  -6.023   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.950  -4.484   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.579  -3.783   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.735  -6.859   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.477  -8.262   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -16.063  -6.589   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.907  -3.513   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.273   0.077   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.262  -1.463   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.923  -2.224   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.595  -1.444   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.606   0.096   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.945   0.856   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.278   0.876   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.256  -2.204   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.912  -3.764   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.590  -2.243   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   49                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20    2                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   21   25   40                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   53                                                       
CONECT   39   36                                                            
CONECT   40   26   35                                                       
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49    9   48                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   38   44                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-(3R-glucosylrutinoside)	HMDB
Kaempferol 3-(3Rha-glucosylrutinoside)	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Mass

756.6587 Da

Monoisotopic Mass

756.21129 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

InChI Key

MFIXKYXSBNIMPX-CHLFRWFTSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Chromone
Glycosyl compound
Benzopyran
Benzoate ester
1-benzopyran
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.59	ALOGPS
logP	-2.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.58 m³·mol⁻¹	ChemAxon
Polarizability	71.34 Å³	ChemAxon
Number of Rings	6	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

HMDB0038768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000164

KNApSAcK ID

C00005201

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0206469)

MOL for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D MOL for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D SDF for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D-SDF for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

PDB for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D PDB for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

SMILES for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

INCHI for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

Structure for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D Structure for NP0206469 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)