NP-MRD: Showing NP-Card for Kaempferol 3-O-arabinoside (NP0136953)

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Record Information

Version

2.0

Created at

2022-05-30 16:37:09 UTC

Updated at

2022-05-30 16:37:09 UTC

NP-MRD ID

NP0136953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-O-arabinoside

Description

Kaempferol 3-O-arabinoside belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Kaempferol 3-O-arabinoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Kaempferol 3-O-arabinoside is found in Sorbaria sorbifolia. Juglanin is a flavonol found in Polygonum aviculare.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241223302D          

 30 33  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9906   -1.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7357   -1.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9511   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -3.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 26 18  1  6  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
 22 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.0778    2.7034   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    2.0545   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    0.9281    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    0.6517    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4355   -0.1083   -0.8417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0840   -1.2673   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -1.6234   -1.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7473   -2.7361   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683   -3.0266   -2.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -0.3230   -2.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8383   -0.2792   -3.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.6900   -1.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0002    1.7257   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    0.1723    1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -0.9934    1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.3453    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -2.5036    2.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -3.3410    3.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -4.4891    3.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -3.0247    2.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.8768    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.5643    0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    1.5925    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.9596    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    3.0508   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.4055   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738    3.8177   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    3.4905   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    4.2250   -1.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    2.4056   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -0.3814   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.8850   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -3.6328   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -2.3913   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -2.4421   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.2005   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.3157   -3.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    1.0328   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    1.8480   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.7257    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -2.6981    3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -5.1140    4.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -3.7157    3.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.6528    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.3798    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    4.0482    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    4.6891   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    5.0262   -2.3735 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  7  1  0
  2  3  1  0
 21 15  1  0
 30 23  1  0
  9 35  1  0
  8 33  1  0
  8 34  1  0
  7 32  1  6
  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  1
 11 37  1  0
M  END


  Mrv0541 02241223302D          

 30 33  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9906   -1.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7357   -1.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9511   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -3.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 26 18  1  6  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
 22 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[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/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20+/m0/s1

> <INCHI_KEY>
POQICXMTUPVZMX-BQCJVYABSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.47848346048803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.7890649676666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440214953827674

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890258159877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
101.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.598  -2.239   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.122  -3.703   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.582  -3.703   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.107  -2.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.352  -1.334   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.642  -1.763   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.677  -4.949   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.028  -4.949   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.401  -6.356   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   21                                                  
CONECT   17    8                                                            
CONECT   18    9   26                                                       
CONECT   19    2                                                            
CONECT   20    4                                                            
CONECT   21   16                                                            
CONECT   22   23   26                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   18   25   22                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₀

Average Mass

418.3509 Da

Monoisotopic Mass

418.09000 Da

IUPAC Name

3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[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/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20+/m0/s1

InChI Key

POQICXMTUPVZMX-BQCJVYABSA-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
Sorbaria sorbifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
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	0.99	ALOGPS
logP	0.79	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.33 m³·mol⁻¹	ChemAxon
Polarizability	39.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029261

DrugBank ID

Not Available

Phenol Explorer Compound ID

329

FoodDB ID

FDB000169

KNApSAcK ID

Not Available

Chemspider ID

30776748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Juglanin

METLIN ID

Not Available

PubChem Compound

102421333

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kaempferol 3-O-arabinoside (NP0136953)

MOL for NP0136953 (Kaempferol 3-O-arabinoside)

3D MOL for NP0136953 (Kaempferol 3-O-arabinoside)

3D SDF for NP0136953 (Kaempferol 3-O-arabinoside)

3D-SDF for NP0136953 (Kaempferol 3-O-arabinoside)

PDB for NP0136953 (Kaempferol 3-O-arabinoside)

3D PDB for NP0136953 (Kaempferol 3-O-arabinoside)

SMILES for NP0136953 (Kaempferol 3-O-arabinoside)

INCHI for NP0136953 (Kaempferol 3-O-arabinoside)

Structure for NP0136953 (Kaempferol 3-O-arabinoside)

3D Structure for NP0136953 (Kaempferol 3-O-arabinoside)