NP-MRD: Showing NP-Card for Luteoside B (NP0071463)

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Record Information

Version

2.0

Created at

2022-04-28 16:50:37 UTC

Updated at

2022-04-28 16:50:37 UTC

NP-MRD ID

NP0071463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luteoside B

Description

[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Luteoside B is found in Barnettia kerrii, Dolichandrone serrulata, Markhamia lutea , Markhamia stipulata and Newbouldia laevis . Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218502D          

 53 57  0  0  1  0            999 V2000
    0.1526   -6.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3323   -7.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0032   -7.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8237   -7.9105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3086   -7.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -6.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4580   -5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -6.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -6.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -6.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -6.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755   -6.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -7.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -7.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -5.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5250  -10.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1660  -10.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864  -11.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918  -10.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274  -11.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425  -11.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780  -12.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479  -11.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -8.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7636   -8.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0470   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5155   -2.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
  3 32  1  1  0  0  0
  2 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  1  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
  1 44  1  1  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  6  0  0  0
 48 51  1  6  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

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    5.5949    0.3327   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5115   -1.3322   -0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282218502D          

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   -1.3022   -8.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7938   -6.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0925   -9.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -9.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0470   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5155   -2.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  4 18  1  6  0  0  0
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 19 20  1  0  0  0  0
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  3 32  1  1  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  1  0  0  0
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  1 44  1  1  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 45 49  1  0  0  0  0
 49 50  1  6  0  0  0
 48 51  1  6  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H](OCCC3=CC(O)=C(O)C=C3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-15-24(41)26(43)27(44)31(50-15)52-28-25(42)22(12-48-23(40)7-4-16-2-5-18(36)20(38)10-16)51-32(47-9-8-17-3-6-19(37)21(39)11-17)29(28)53-33-30(45)34(46,13-35)14-49-33/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31-,32+,33-,34+/m0/s1

> <INCHI_KEY>
TXKTYFANELXKLG-PQYLUDDISA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.707

> <EXACT_MASS>
756.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.24769212162951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.4570736996666669

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.641922383315489

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00983602411092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505495556964

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
175.07330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <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       0.285 -11.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.620 -13.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.006 -14.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.538 -14.766   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.443 -13.520   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.816 -12.114   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.722 -10.868   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.253 -11.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.880 -12.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.411 -12.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.316 -11.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.848 -11.512   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.474 -12.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.569 -14.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.037 -14.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.006 -13.079   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.753 -10.266   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.164 -16.173   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.259 -17.419   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.885 -18.826   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.980 -20.072   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.417 -18.987   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.043 -20.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.575 -20.555   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.480 -19.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.011 -19.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.638 -20.877   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.733 -22.123   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.201 -21.962   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.359 -23.529   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.169 -21.038   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.899 -15.851   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.152 -13.037   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.057 -14.283   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.431 -15.690   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.336 -16.936   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.867 -16.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.494 -15.368   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.589 -14.122   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.215 -12.716   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.025 -15.207   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.773 -18.021   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.710 -18.343   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.104  -9.300   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.377  -7.359   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.090  -5.588   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.578  -5.588   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.962  -5.572   0.000  0.00  0.00           O+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32    3                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44    1   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51   52                                             
CONECT   49   48   45   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   48   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₉

Average Mass

756.7070 Da

Monoisotopic Mass

756.24768 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H](OCCC3=CC(O)=C(O)C=C3)[C@@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H44O19/c1-15-24(41)26(43)27(44)31(50-15)52-28-25(42)22(12-48-23(40)7-4-16-2-5-18(36)20(38)10-16)51-32(47-9-8-17-3-6-19(37)21(39)11-17)29(28)53-33-30(45)34(46,13-35)14-49-33/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28-,29+,30-,31-,32+,33-,34+/m0/s1

InChI Key

TXKTYFANELXKLG-PQYLUDDISA-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
Barnettia kerrii	Plant	KNApSAcK
Dolichandrone serrulata	Plant	KNApSAcK
Markhamia lutea	Plant	KNApSAcK
Markhamia stipulata	Plant	KNApSAcK
Newbouldia laevis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Styrene
Catechol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monocyclic benzene moiety
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.39	ALOGPS
logP	-0.46	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.07 m³·mol⁻¹	ChemAxon
Polarizability	74.25 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

154496940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Luteoside B (NP0071463)

MOL for NP0071463 (Luteoside B)

3D MOL for NP0071463 (Luteoside B)

3D SDF for NP0071463 (Luteoside B)

3D-SDF for NP0071463 (Luteoside B)

PDB for NP0071463 (Luteoside B)

3D PDB for NP0071463 (Luteoside B)

SMILES for NP0071463 (Luteoside B)

INCHI for NP0071463 (Luteoside B)

Structure for NP0071463 (Luteoside B)

3D Structure for NP0071463 (Luteoside B)