NP-MRD: Showing NP-Card for (+)-Fucatoside C (NP0081599)

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Record Information

Version

2.0

Created at

2022-04-29 02:36:07 UTC

Updated at

2022-04-29 02:36:07 UTC

NP-MRD ID

NP0081599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Fucatoside C

Description

FUCATOSIDE 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. (+)-Fucatoside C is found in Lantana fucata . (+)-Fucatoside C was first documented in 2009 (PMID: 19634889). Based on a literature review very few articles have been published on FUCATOSIDE C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204362D          

 52 56  0  0  1  0            999 V2000
    2.8611  -10.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5256   -9.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0105   -8.8782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310   -8.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1665   -9.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816  -10.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0172  -11.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376  -11.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -8.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -8.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -7.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -7.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827   -7.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -8.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  9 10  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 20  1  1  0  0  0
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  2 30  1  6  0  0  0
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  1 40  1  1  0  0  0
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M  END

     RDKit          3D

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  4 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
M  END


  Mrv1652304292204362D          

 52 56  0  0  1  0            999 V2000
    2.8611  -10.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5256   -9.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0105   -8.8782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8310   -8.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1665   -9.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816  -10.3855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0172  -11.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376  -11.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -8.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -8.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -7.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -7.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827   -7.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -8.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773   -8.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334   -9.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032   -8.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -8.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -7.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9049   -6.6724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2398   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -7.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -5.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -5.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -5.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -6.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -9.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -8.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5626   -8.5342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4763   -7.7137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2300   -7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -7.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -7.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -6.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -9.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762  -10.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118  -11.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322  -11.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268  -12.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624  -13.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775  -13.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130  -14.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -15.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076  -15.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570  -13.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484  -14.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227  -15.8113    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
  4  9  1  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  6  0  0  0
 23 27  1  1  0  0  0
 27 28  1  0  0  0  0
 22 29  1  6  0  0  0
  2 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  6  0  0  0
 33 37  1  1  0  0  0
 37 38  1  0  0  0  0
 32 39  1  6  0  0  0
  1 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OCCC2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O19/c34-11-22-24(50-23(41)6-3-16-1-4-18(37)20(39)9-16)25(51-30-27(42)32(44,12-35)14-47-30)26(52-31-28(43)33(45,13-36)15-48-31)29(49-22)46-8-7-17-2-5-19(38)21(40)10-17/h1-6,9-10,22,24-31,34-40,42-45H,7-8,11-15H2/b6-3+/t22-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-/m1/s1

> <INCHI_KEY>
GOOONRUWDVUFHP-PWTWLJIESA-N

> <FORMULA>
C33H42O19

> <MOLECULAR_WEIGHT>
742.68

> <EXACT_MASS>
742.232029132

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46886346019983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-1.0096470806666662

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.6407033120987

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.009448077411083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.034694534068369

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
170.8739

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.341 -19.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.714 -17.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.620 -16.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.151 -16.734   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.778 -18.140   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.872 -19.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.499 -20.793   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.030 -20.954   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.056 -15.488   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.588 -15.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.493 -14.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.025 -14.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.930 -13.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.461 -13.479   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.088 -14.886   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.183 -16.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.651 -15.971   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.809 -17.538   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.619 -15.047   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.993 -15.166   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.898 -13.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.423 -12.455   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.914 -12.455   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.438 -13.920   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.912 -10.208   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.424 -10.208   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.964 -10.192   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.958 -11.979   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.183 -17.657   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.556 -16.251   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.050 -15.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.889 -14.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.296 -13.772   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.326 -14.917   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.651 -14.383   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.105 -13.073   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.861 -11.732   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.094 -16.961   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.436 -20.471   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.062 -21.878   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.594 -22.039   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.157 -23.124   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.783 -24.531   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.878 -25.777   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.504 -27.184   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.599 -28.429   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.068 -28.268   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.441 -26.862   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.346 -25.616   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.090 -26.701   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.162 -29.514   0.000  0.00  0.00           O+0
CONECT    1    2    6   40                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26   27                                             
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   23                                                            
CONECT   27   23   28                                                       
CONECT   28   27                                                            
CONECT   29   22                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   36   37                                             
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   33                                                            
CONECT   37   33   38                                                       
CONECT   38   37                                                            
CONECT   39   32                                                            
CONECT   40    1   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₉

Average Mass

742.6800 Da

Monoisotopic Mass

742.23203 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OCCC2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C33H42O19/c34-11-22-24(50-23(41)6-3-16-1-4-18(37)20(39)9-16)25(51-30-27(42)32(44,12-35)14-47-30)26(52-31-28(43)33(45,13-36)15-48-31)29(49-22)46-8-7-17-2-5-19(38)21(40)10-17/h1-6,9-10,22,24-31,34-40,42-45H,7-8,11-15H2/b6-3+/t22-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-/m1/s1

InChI Key

GOOONRUWDVUFHP-PWTWLJIESA-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
Lantana fucata	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 or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Styrene
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Oxane
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
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	ALOGPS
logP	-1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-4	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	15	ChemAxon
Refractivity	170.87 m³·mol⁻¹	ChemAxon
Polarizability	73.47 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

C00047896

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

102482976

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Juliao Lde S, Piccinelli AL, Marzocco S, Leitao SG, Lotti C, Autore G, Rastrelli L: Phenylethanoid glycosides from Lantana fucata with in vitro anti-inflammatory activity. J Nat Prod. 2009 Aug;72(8):1424-8. doi: 10.1021/np9002383. [PubMed:19634889 ]

Showing NP-Card for (+)-Fucatoside C (NP0081599)

MOL for NP0081599 ((+)-Fucatoside C)

3D MOL for NP0081599 ((+)-Fucatoside C)

3D SDF for NP0081599 ((+)-Fucatoside C)

3D-SDF for NP0081599 ((+)-Fucatoside C)

PDB for NP0081599 ((+)-Fucatoside C)

3D PDB for NP0081599 ((+)-Fucatoside C)

SMILES for NP0081599 ((+)-Fucatoside C)

INCHI for NP0081599 ((+)-Fucatoside C)

Structure for NP0081599 ((+)-Fucatoside C)

3D Structure for NP0081599 ((+)-Fucatoside C)