NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate (NP0180120)

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Record Information

Version

2.0

Created at

2022-09-03 18:26:20 UTC

Updated at

2022-09-03 18:26:20 UTC

NP-MRD ID

NP0180120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

Description

(2S,3S,4S,5R,6R)-2-{5-[(2S,3S,5R,6R)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. (2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate is found in Aglaia laxiflora. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-2-{5-[(2S,3S,5R,6R)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220262D          

 47 52  0  0  1  0            999 V2000
    5.7076    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1788    1.6691    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
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  4  5  1  0  0  0  0
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  8 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032220262D          

 47 52  0  0  1  0            999 V2000
    5.7076    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6219    4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    5.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    5.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    6.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    6.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    5.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7567    4.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.1092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4954    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    4.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9078    4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691    5.3605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8753    5.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    6.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    5.7589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4304    6.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    6.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    7.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    6.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    4.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3153    3.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2670    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1788    1.6691    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  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  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 19 35  2  0  0  0  0
 13 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  6  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
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
  8 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0180120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2=CC(=CC=C2OC)[C@@]23OC4=CC(OC)=CC(OC)=C4[C@]2(O)[C@@H](O)C[C@@H]3C2=CC=CC=C2)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O12/c1-18-30(38)31(43-6)32(45-19(2)36)33(44-18)46-25-14-21(12-13-24(25)41-4)35-23(20-10-8-7-9-11-20)17-28(37)34(35,39)29-26(42-5)15-22(40-3)16-27(29)47-35/h7-16,18,23,28,30-33,37-39H,17H2,1-6H3/t18-,23-,28+,30-,31+,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
QKVLYKATVKEUOR-KCOODZIGSA-N

> <FORMULA>
C35H40O12

> <MOLECULAR_WEIGHT>
652.693

> <EXACT_MASS>
652.251976728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.62639964764575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-2-{5-[(2S,3S,5R,6R)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

> <JCHEM_LOGP>
2.9289985166666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.126124494370572

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.638298608219586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3697963936032176

> <JCHEM_POLAR_SURFACE_AREA>
151.6

> <JCHEM_REFRACTIVITY>
165.04429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-2-{5-[(2S,3S,5R,6R)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.654   4.527   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.601   5.650   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.102   5.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.655   3.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.155   3.477   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.708   2.003   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.761   0.879   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.102   4.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.549   6.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.049   6.425   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.286   6.955   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.058   6.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.027   7.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.679   8.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.649   9.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.967  10.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.936  12.184   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.255  12.981   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.315   9.901   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.634  10.697   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.982   9.954   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.013   8.414   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.361   7.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.392   6.131   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.679   8.467   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.028   7.723   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.649  10.006   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.967  10.802   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.937  12.342   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.300  10.750   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.270  12.290   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.921  13.033   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.891  14.573   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.603  12.237   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.346   8.361   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.518   5.995   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.589   7.223   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.940   7.032   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.869   8.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.271   9.679   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.257   9.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.187   8.642   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.071   4.522   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.365   2.101   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.562   4.571   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.067   3.116   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   36   46                                             
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   19   13                                                       
CONECT   36   12   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   36   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    8   12   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-2-{5-[(2S,3S,5R,6R)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0,]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₅H₄₀O₁₂

Average Mass

652.6930 Da

Monoisotopic Mass

652.25198 Da

IUPAC Name

(2S,3S,4S,5R,6R)-2-{5-[(2S,3S,5R,6R)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

Traditional Name

(2S,3S,4S,5R,6R)-2-{5-[(2S,3S,5R,6R)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2=CC(=CC=C2OC)[C@@]23OC4=CC(OC)=CC(OC)=C4[C@]2(O)[C@@H](O)C[C@@H]3C2=CC=CC=C2)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C35H40O12/c1-18-30(38)31(43-6)32(45-19(2)36)33(44-18)46-25-14-21(12-13-24(25)41-4)35-23(20-10-8-7-9-11-20)17-28(37)34(35,39)29-26(42-5)15-22(40-3)16-27(29)47-35/h7-16,18,23,28,30-33,37-39H,17H2,1-6H3/t18-,23-,28+,30-,31+,32+,33+,34-,35+/m1/s1

InChI Key

QKVLYKATVKEUOR-KCOODZIGSA-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
Aglaia laxiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Flavagline skeleton
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Coumaran
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.93	ChemAxon
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	151.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	165.04 m³·mol⁻¹	ChemAxon
Polarizability	67.63 Å³	ChemAxon
Number of Rings	6	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

163001617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate (NP0180120)

MOL for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

3D MOL for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

3D SDF for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

3D-SDF for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

PDB for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

3D PDB for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

SMILES for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

INCHI for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

Structure for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)

3D Structure for NP0180120 ((2s,3s,4s,5r,6r)-2-{5-[(2s,3s,5r,6r)-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]-2-methoxyphenoxy}-5-hydroxy-4-methoxy-6-methyloxan-3-yl acetate)