NP-MRD: Showing NP-Card for Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside] (NP0060145)

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Record Information

Version

2.0

Created at

2022-04-28 05:14:57 UTC

Updated at

2022-04-28 05:14:57 UTC

NP-MRD ID

NP0060145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside]

Description

(3S)-5-{[(2S,3R,4S,5S,6S)-5-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside] is found in Astragalus caprinus . Based on a literature review very few articles have been published on (3S)-5-{[(2S,3R,4S,5S,6S)-5-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207142D          

 52 56  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  6  0  0  0
 27 33  1  6  0  0  0
 19 34  1  1  0  0  0
 18 35  1  1  0  0  0
 17 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  1  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 10 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
M  END

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
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 29 73  1  1
 30 74  1  0
 31 75  1  6
 33 76  1  6
 35 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  6
 41 84  1  0
 52 90  1  0
 44 85  1  0
 45 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
M  END


  Mrv1652304282207142D          

 52 56  0  0  1  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3260    0.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8781    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4301    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    2.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  6  0  0  0
 27 33  1  6  0  0  0
 19 34  1  1  0  0  0
 18 35  1  1  0  0  0
 17 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  1  0  0  0
 11 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 10 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@](O)(CO)[C@@H]3O)=C(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O19/c1-32(44,9-20(37)38)10-21(39)47-11-19-23(40)25(42)28(52-31-29(43)33(45,12-34)13-48-31)30(50-19)51-27-24(41)22-17(36)7-16(46-2)8-18(22)49-26(27)14-3-5-15(35)6-4-14/h3-8,19,23,25,28-31,34-36,40,42-45H,9-13H2,1-2H3,(H,37,38)/t19-,23-,25-,28-,29+,30-,31-,32-,33+/m0/s1

> <INCHI_KEY>
XFTBRZGXKCHGKC-NVUPRVCHSA-N

> <FORMULA>
C33H38O19

> <MOLECULAR_WEIGHT>
738.648

> <EXACT_MASS>
738.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.21246244397696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(2S,3R,4S,5S,6S)-5-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.055645094666665

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.133306658646596

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7529821300615516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
169.0926

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2S,3R,4S,5S,6S)-5-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.897  10.574   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.437   7.906   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.075   1.684   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.106   2.828   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.136   1.684   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.352   3.733   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.191   5.265   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.336   4.162   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.829   3.842   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.395   0.177   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    2    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32   33                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27                                                            
CONECT   33   27                                                            
CONECT   34   19                                                            
CONECT   35   18                                                            
CONECT   36   17   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   41   43                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   39   44                                                       
CONECT   44   43   37                                                       
CONECT   45   38                                                            
CONECT   46   11   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   10                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   46                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
(3S)-5-{[(2S,3R,4S,5S,6S)-5-{[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₃H₃₈O₁₉

Average Mass

738.6480 Da

Monoisotopic Mass

738.20073 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@H](O)[C@H](O)[C@@H]3O[C@@H]3OC[C@](O)(CO)[C@@H]3O)=C(OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C33H38O19/c1-32(44,9-20(37)38)10-21(39)47-11-19-23(40)25(42)28(52-31-29(43)33(45,12-34)13-48-31)30(50-19)51-27-24(41)22-17(36)7-16(46-2)8-18(22)49-26(27)14-3-5-15(35)6-4-14/h3-8,19,23,25,28-31,34-36,40,42-45H,9-13H2,1-2H3,(H,37,38)/t19-,23-,25-,28-,29+,30-,31-,32-,33+/m0/s1

InChI Key

XFTBRZGXKCHGKC-NVUPRVCHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Astragalus caprinus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Saccharolipid
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	0.33	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.89 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	169.09 m³·mol⁻¹	ChemAxon
Polarizability	70.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163001139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside] (NP0060145)

MOL for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

3D MOL for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

3D SDF for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

3D-SDF for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

PDB for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

3D PDB for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

SMILES for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

INCHI for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

Structure for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])

3D Structure for NP0060145 (Kaempferol 7-methyl ether 3-[3-hydroxy-3-methylglutaryl-(1->6)]-[apiosyl-(1->2)-galactoside])