NP-MRD: Showing NP-Card for kaempferol 3-o-β-d-xyloside (NP0235140)

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Record Information

Version

2.0

Created at

2022-09-06 17:36:08 UTC

Updated at

2022-09-06 17:36:08 UTC

NP-MRD ID

NP0235140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kaempferol 3-o-β-d-xyloside

Description

Kaempferol 3-O-beta-D-xyloside 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. Thus, kaempferol 3-O-beta-D-xyloside is considered to be a flavonoid. Kaempferol 3-O-beta-D-xyloside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. kaempferol 3-o-β-d-xyloside is found in Bursera graveolens, Cinnamomum philippinense, Tetradium glabrifolium, Opuntia stricta, Phoebe formosana, Ricinus communis, Rubus ulmifolius and Securidaca diversifolia. kaempferol 3-o-β-d-xyloside was first documented in 2001 (PMID: 11876444). Based on a literature review very few articles have been published on kaempferol 3-O-beta-D-xyloside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219362D          

 30 33  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   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
    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
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
    0.0000    0.0000    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    2.8579   -1.6500    0.0000 C   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
    2.1434   -1.2375    0.0000 C   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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
  3 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  2 30  1  0  0  0  0
 23 30  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.0362   -2.6741    0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.7110    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724   -0.3742    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.1697    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -0.1453   -1.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3496    1.0189   -1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    1.0315   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499    0.0461    0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9978    0.1933    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -1.3501   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1116   -2.1537    0.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -1.2824   -1.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4075   -0.9449   -2.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6207    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.0381    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    2.5476    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    3.9340    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    4.7662    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    6.1512    0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    4.2599   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    2.8980   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    0.2349    0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.9814    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -1.2698    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -2.5673    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -2.8503    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -3.6341    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -3.3265    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -4.3612    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -2.0251    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -0.2120   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    2.0567   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    0.8677   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    0.2094    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6793    0.0811    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5460   -1.7484   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.9472    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.2565   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -1.0261   -3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    1.9460    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886    4.3379    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    6.7343    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753    4.9002   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    2.4863   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -0.4283    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651   -2.9312   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -4.6583    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -5.3311    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3 14  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
  2  1  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  5 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  8  1  0
  2  3  1  0
 21 15  1  0
 30 23  1  0
  9 35  1  0
  8 34  1  1
  7 32  1  0
  7 33  1  0
  5 31  1  6
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 12 38  1  6
 13 39  1  0
 10 36  1  6
 11 37  1  0
M  END


  Mrv1652309062219362D          

 30 33  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   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
    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
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
    0.0000    0.0000    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    2.8579   -1.6500    0.0000 C   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
    2.1434   -1.2375    0.0000 C   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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
  3 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  2 30  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1

> <INCHI_KEY>
RNVUDWOQYYWXBJ-BWYUNELBSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.354

> <EXACT_MASS>
418.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.667048691421996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.7890649676666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869707035185373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37234969900758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
101.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -4.620   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12                                                            
CONECT   14    3   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    2   23                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-O-beta-D-xylopyranoside	ChEBI
Kaempferol 3-O-b-D-xylopyranoside	Generator
Kaempferol 3-O-β-D-xylopyranoside	Generator
Kaempferol 3-O-b-D-xyloside	Generator
Kaempferol 3-O-β-D-xyloside	Generator

Chemical Formula

C₂₀H₁₈O₁₀

Average Mass

418.3540 Da

Monoisotopic Mass

418.09000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1

InChI Key

RNVUDWOQYYWXBJ-BWYUNELBSA-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
Bursera graveolens	LOTUS Database	35616633
Cinnamomum philippinense	LOTUS Database	35616633
Euodia fargesii	LOTUS Database	35616633
Opuntia stricta	LOTUS Database	35616633
Phoebe formosana	LOTUS Database	35616633
Ricinus communis	LOTUS Database	35616633
Rubus ulmifolius	LOTUS Database	35616633
Securidaca diversifolia	LOTUS Database	35616633

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
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:76294 )
glycosyloxyflavone (CHEBI:76294 )
trihydroxyflavone (CHEBI:76294 )

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

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

19348181

KEGG Compound ID

Not Available

BioCyc ID

CPD-15540

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21310440

PDB ID

Not Available

ChEBI ID

76294

Good Scents ID

Not Available

References

General References

Olszewska M, Wolbis M: Flavonoids from the flowers of Prunus spinosa L. Acta Pol Pharm. 2001 Sep-Oct;58(5):367-72. [PubMed:11876444 ]
LOTUS database [Link]

Showing NP-Card for kaempferol 3-o-β-d-xyloside (NP0235140)

MOL for NP0235140 (kaempferol 3-o-β-d-xyloside)

3D MOL for NP0235140 (kaempferol 3-o-β-d-xyloside)

3D SDF for NP0235140 (kaempferol 3-o-β-d-xyloside)

3D-SDF for NP0235140 (kaempferol 3-o-β-d-xyloside)

PDB for NP0235140 (kaempferol 3-o-β-d-xyloside)

3D PDB for NP0235140 (kaempferol 3-o-β-d-xyloside)

SMILES for NP0235140 (kaempferol 3-o-β-d-xyloside)

INCHI for NP0235140 (kaempferol 3-o-β-d-xyloside)

Structure for NP0235140 (kaempferol 3-o-β-d-xyloside)

3D Structure for NP0235140 (kaempferol 3-o-β-d-xyloside)