NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0261784)

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Record Information

Version

2.0

Created at

2022-09-08 04:20:02 UTC

Updated at

2022-09-08 04:20:02 UTC

NP-MRD ID

NP0261784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Description

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{4-[(2S,11R)-11-(acetyloxy)-4-hydroxy-9-[(2S)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is found in Meehania urticifolia. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{4-[(2S,11R)-11-(acetyloxy)-4-hydroxy-9-[(2S)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206202D          

 60 64  0  0  1  0            999 V2000
    8.2663    6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0437    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    5.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   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
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   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
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    5.7158    4.9500    0.0000 C   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 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  1  0  0  0
 34 35  1  0  0  0  0
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  7 60  1  0  0  0  0
M  END

     RDKit          3D

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   10.1801    0.7589   -4.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082206202D          

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  8  9  1  0  0  0  0
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 55 60  1  0  0  0  0
  7 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)N1CCCN=C(O)C[C@H](NCC[C@H](C1)OC(C)=O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H59N3O15/c1-5-23(2)39(53)45-19-9-17-44-32(47)20-30(43-18-16-29(21-45)57-25(4)46)26-12-14-28(15-13-26)58-42-38(36(51)33(48)24(3)56-42)60-41-37(52)35(50)34(49)31(59-41)22-55-40(54)27-10-7-6-8-11-27/h6-8,10-15,23-24,29-31,33-38,41-43,48-52H,5,9,16-22H2,1-4H3,(H,44,47)/t23-,24-,29+,30-,31+,33-,34+,35-,36+,37+,38+,41-,42-/m0/s1

> <INCHI_KEY>
JHASEUWJNLLPAL-ZAJUQGJGSA-N

> <FORMULA>
C42H59N3O15

> <MOLECULAR_WEIGHT>
845.94

> <EXACT_MASS>
845.394618212

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.96129310678477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{4-[(2S,11R)-11-(acetyloxy)-4-hydroxy-9-[(2S)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_LOGP>
-0.9765494703068571

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.101304293201967

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3067892553183267

> <JCHEM_PKA_STRONGEST_BASIC>
8.208022572441589

> <JCHEM_POLAR_SURFACE_AREA>
255.59999999999997

> <JCHEM_REFRACTIVITY>
210.78619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{4-[(2S,11R)-11-(acetyloxy)-4-hydroxy-9-[(2S)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      15.430  12.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.005  12.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.797  10.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.015   9.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.372   9.987   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.154  10.930   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      12.164   8.462   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.670   8.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.440   7.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.410   6.304   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+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  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   60                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17   51                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   50                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   33   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   31   49                                                  
CONECT   49   48                                                            
CONECT   50   19   51                                                       
CONECT   51   50   16                                                       
CONECT   52   15   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55    7                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{4-[(2S,11R)-11-(acetyloxy)-4-hydroxy-9-[(2S)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoic acid	Generator

Chemical Formula

C₄₂H₅₉N₃O₁₅

Average Mass

845.9400 Da

Monoisotopic Mass

845.39462 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)N1CCCN=C(O)C[C@H](NCC[C@H](C1)OC(C)=O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C42H59N3O15/c1-5-23(2)39(53)45-19-9-17-44-32(47)20-30(43-18-16-29(21-45)57-25(4)46)26-12-14-28(15-13-26)58-42-38(36(51)33(48)24(3)56-42)60-41-37(52)35(50)34(49)31(59-41)22-55-40(54)27-10-7-6-8-11-27/h6-8,10-15,23-24,29-31,33-38,41-43,48-52H,5,9,16-22H2,1-4H3,(H,44,47)/t23-,24-,29+,30-,31+,33-,34+,35-,36+,37+,38+,41-,42-/m0/s1

InChI Key

JHASEUWJNLLPAL-ZAJUQGJGSA-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
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Macrolactam
Beta amino acid or derivatives
Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Tertiary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Secondary alcohol
Polyol
Secondary amine
Secondary aliphatic amine
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Acetal
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organonitrogen compound
Organopnictogen compound
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

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

44179023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0261784)

MOL for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D MOL for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D SDF for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D-SDF for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

PDB for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D PDB for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

SMILES for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

INCHI for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

Structure for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D Structure for NP0261784 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{4-[(2s,11r)-11-(acetyloxy)-4-hydroxy-9-[(2s)-2-methylbutanoyl]-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)