NP-MRD: Showing NP-Card for Lamiuside C (NP0071416)

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Record Information

Version

2.0

Created at

2022-04-28 16:48:09 UTC

Updated at

2022-04-28 16:48:09 UTC

NP-MRD ID

NP0071416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lamiuside C

Description

Lamiuside C 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. Lamiuside C is found in Lamium purpureum and Lamium purpureum L. . Based on a literature review very few articles have been published on Lamiuside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218482D          

 55 59  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  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
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
  5  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  1  0  0  0
 19 24  1  1  0  0  0
 18 25  1  1  0  0  0
 25 26  1  0  0  0  0
 13 27  1  6  0  0  0
 12 28  1  1  0  0  0
 11 29  1  6  0  0  0
  4 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
  1 45  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
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 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
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    3.5005   -0.2811    2.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1152   -1.0805   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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  5  6  1  0
  6  7  1  0
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M  END


  Mrv1652304282218482D          

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   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
  5  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  1  0  0  0
 19 24  1  1  0  0  0
 18 25  1  1  0  0  0
 25 26  1  0  0  0  0
 13 27  1  6  0  0  0
 12 28  1  1  0  0  0
 11 29  1  6  0  0  0
  4 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
  1 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 48 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071416

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O20/c1-14-24(42)28(46)32(55-34-29(47)27(45)25(43)21(12-36)52-34)35(51-14)54-31-26(44)22(13-50-23(41)7-4-15-2-5-17(37)19(39)10-15)53-33(30(31)48)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31-,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
PSFMBXYUQFAGAM-ZOJVDWQOSA-N

> <FORMULA>
C35H46O20

> <MOLECULAR_WEIGHT>
786.733

> <EXACT_MASS>
786.258243881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31202438102459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.9514102853333318

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643104878052824

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010195842383977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428906274

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
180.81639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   45                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   18   26                                                       
CONECT   26   25                                                            
CONECT   27   13                                                            
CONECT   28   12                                                            
CONECT   29   11                                                            
CONECT   30    4                                                            
CONECT   31    3   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45    1   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52                                                            
CONECT   55   51                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₂₀

Average Mass

786.7330 Da

Monoisotopic Mass

786.25824 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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

InChI Identifier

InChI=1S/C35H46O20/c1-14-24(42)28(46)32(55-34-29(47)27(45)25(43)21(12-36)52-34)35(51-14)54-31-26(44)22(13-50-23(41)7-4-15-2-5-17(37)19(39)10-15)53-33(30(31)48)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31-,32+,33+,34-,35-/m0/s1

InChI Key

PSFMBXYUQFAGAM-ZOJVDWQOSA-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
Lamium purpureum	LOTUS Database	35616633
Lamium purpureum L.	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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
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	0.1	ALOGPS
logP	-0.95	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	180.82 m³·mol⁻¹	ChemAxon
Polarizability	77.31 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

C00030625

Chemspider ID

17255877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16097929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lamiuside C (NP0071416)

MOL for NP0071416 (Lamiuside C)

3D MOL for NP0071416 (Lamiuside C)

3D SDF for NP0071416 (Lamiuside C)

3D-SDF for NP0071416 (Lamiuside C)

PDB for NP0071416 (Lamiuside C)

3D PDB for NP0071416 (Lamiuside C)

SMILES for NP0071416 (Lamiuside C)

INCHI for NP0071416 (Lamiuside C)

Structure for NP0071416 (Lamiuside C)

3D Structure for NP0071416 (Lamiuside C)