NP-MRD: Showing NP-Card for Kaempferol 3-sophoroside (NP0048842)

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Record Information

Version

2.0

Created at

2022-03-17 21:03:02 UTC

Updated at

2022-03-17 21:03:02 UTC

NP-MRD ID

NP0048842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-sophoroside

Description

Panasenoside, also known as lilyn, 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 3-sophoroside is found in Alangium chinense, Alangium kurzii, Allium tuberosum , Anthyllis sericea, Artemisia scoparia , Brassica napus, Camellia sinensis , Carthamus lanatus, Carthamus tinctorius, Chenopodium fremontii, Crocus antalyensis, Crocus spp., Cyathea spp., Desmanthus illinoensis, Elaeagnus multiflora, Equisetum arvense , Equisetum hyemale, Equisetum ramosissimum , Equisetum debile, Hosta ventricosa, Hydrangea macrophylla, Hypericum spp., Iochroma gesnerioides, Lilium candidum , Meconopsis quintuplinervia, Nicotiana spp., Oldenlandia diffusa , Panax ginseng , Papaver nudicaule, Petunia hybrida, Petunia x hybrida, Phytolacca thyrsiflora, Eriobotrya japonica , Rhodiola rosea, Rosa rugosa, Sambucus sieboldiana , Solanum incanum, Solanum spp., Sophora japonica , Styphnolobium japonicum (L.) Schott, Thevetia neriifolia, Thevetia peruviana , Trichosanthes anguina and Trigonella foenum-graecum . Panasenoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241211002D          

 43 47  0  0  0  0            999 V2000
    1.8372    3.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  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
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
M  END


  Mrv0541 02241211002D          

 43 47  0  0  0  0            999 V2000
    1.8372    3.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -0.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621   -3.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    1.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    1.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  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
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2

> <INCHI_KEY>
LKZDFKLGDGSGEO-UHFFFAOYSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.71470671718513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.6121056200000001

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440182640290905

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.43388884531602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999

> <JCHEM_REFRACTIVITY>
139.70789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.429   5.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.689   5.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.689   3.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.429   2.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.030   3.499   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.030   5.039   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.089   5.879   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.570  -1.189   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.429   0.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.689   1.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.689   2.730   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.089   3.499   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.429   3.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.030   2.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.030   1.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.630   0.560   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.119  -1.050   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.770  -1.959   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.770  -3.500   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.630  -4.340   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.769  -5.879   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.169  -5.879   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.030  -4.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.429  -3.500   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.829  -4.340   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.630   3.499   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.630   2.730   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.630   1.189   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.030   0.350   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.030  -1.189   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.429  -1.959   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.829  -1.189   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.829   0.210   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.459   0.560   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.459   1.260   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.019   1.539   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.019   2.309   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.639   0.210   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.269   0.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.269   1.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.829   1.539   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.829   2.309   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.639   1.539   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16                                                            
CONECT   18   19   30                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   19   22   24                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24                                                            
CONECT   26   14   27                                                       
CONECT   27    5   26   28                                                  
CONECT   28   16   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   18   29   31                                                  
CONECT   31   24   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   33   38   40                                                  
CONECT   40   39   41   43                                                  
CONECT   41   35   40   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
Lilyn	HMDB

Chemical Formula

C₂₇H₃₀O₁₆

Average Mass

610.5175 Da

Monoisotopic Mass

610.15338 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

19895-95-5

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2

InChI Key

LKZDFKLGDGSGEO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alangium chinense	LOTUS Database	35616633
Alangium kurzii	LOTUS Database	35616633
Allium tuberosum	Plant	KNApSAcK
Anthyllis sericea	Plant	KNApSAcK
Artemisia scoparia	Plant	KNApSAcK
Brassica napus	LOTUS Database	35616633
Brassica oleracea var. capitata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. italica	FooDB	9416471
Camellia sinensis	Plant	KNApSAcK
Carthamus lanatus	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Chenopodium fremontii	Plant	KNApSAcK
Crocus antalyensis	LOTUS Database	35616633
Crocus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Crocus spp.	Plant	KNApSAcK
Cyathea spp.	Plant	KNApSAcK
Desmanthus illinoensis	Plant	KNApSAcK
Elaeagnus multiflora	Plant	KNApSAcK
Equisetum arvense	Plant	KNApSAcK
Equisetum hyemale	LOTUS Database	35616633
Equisetum ramosissimum	Plant	KNApSAcK
Equisetum ramosissimum subsp. debile	Plant	KNApSAcK
Eriobotrya japonica	FooDB	KNAPSACK
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hosta ventricosa	Plant	KNApSAcK
Hydrangea macrophylla	LOTUS Database	35616633
Hypericum spp.	Plant	KNApSAcK
Iochroma gesnerioides	LOTUS Database	35616633
Lilium candidum	Plant	KNApSAcK
Meconopsis quintuplinervia	LOTUS Database	35616633
Nicotiana spp.	Plant	KNApSAcK
Oldenlandia diffusa	Plant	KNApSAcK
Panax ginseng	Plant	KNApSAcK
Papaver nudicaule	Plant	KNApSAcK
Petunia hybrida	LOTUS Database	35616633
Petunia x hybrida	Plant	KNApSAcK
Phytolacca thyrsiflora	LOTUS Database	35616633
Rhaphiolepis bibas	Plant	KNApSAcK
Rhodiola rosea	LOTUS Database	35616633
Rosa rugosa	LOTUS Database	35616633
Sambucus sieboldiana	Plant	KNApSAcK
Solanum incanum	LOTUS Database	35616633
Solanum spp.	Plant	KNApSAcK
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Styphnolobium japonicum	Plant	KNApSAcK
Styphnolobium japonicum (L.) Schott	Plant	KNApSAcK
Thevetia neriifolia	Plant	KNApSAcK
Thevetia peruviana	Plant	KNApSAcK
Trichosanthes anguina	LOTUS Database	35616633
Trigonella foenum-graecum	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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	-0.55	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	57.71 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

HMDB0037534

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016616

KNApSAcK ID

C00005164

Chemspider ID

10774918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13647412

PDB ID

Not Available

ChEBI ID

139414

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kaempferol 3-sophoroside (NP0048842)

MOL for NP0048842 (Kaempferol 3-sophoroside)

3D MOL for NP0048842 (Kaempferol 3-sophoroside)

3D SDF for NP0048842 (Kaempferol 3-sophoroside)

3D-SDF for NP0048842 (Kaempferol 3-sophoroside)

PDB for NP0048842 (Kaempferol 3-sophoroside)

3D PDB for NP0048842 (Kaempferol 3-sophoroside)

SMILES for NP0048842 (Kaempferol 3-sophoroside)

INCHI for NP0048842 (Kaempferol 3-sophoroside)

Structure for NP0048842 (Kaempferol 3-sophoroside)

3D Structure for NP0048842 (Kaempferol 3-sophoroside)