NP-MRD: Showing NP-Card for (2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol (NP0187236)

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Record Information

Version

2.0

Created at

2022-09-04 03:19:58 UTC

Updated at

2022-09-04 03:19:58 UTC

NP-MRD ID

NP0187236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol

Description

(2S,3R,5S,6R)-6-(3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene-2,3-diol 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,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol is found in Aglaia elliptica. Based on a literature review very few articles have been published on (2S,3R,5S,6R)-6-(3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene-2,3-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205192D          

 44 49  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
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    3.6219    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2959    3.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042205192D          

 44 49  0  0  1  0            999 V2000
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    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  1  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  2  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  1  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
    6.5978    5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    5.7589    0.0000 C   0  0  1  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
    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  2  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  1  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  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
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  2  0  0  0  0
 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  8 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0187236

> <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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O11/c1-17-28(35)30(41-5)29(36)31(42-17)43-23-13-19(11-12-22(23)39-3)33-21(18-9-7-6-8-10-18)16-26(34)32(33,37)27-24(40-4)14-20(38-2)15-25(27)44-33/h6-15,17,21,26,28-31,34-37H,16H2,1-5H3/t17-,21-,26+,28-,29+,30+,31-,32+,33-/m0/s1

> <INCHI_KEY>
GAPUHCXUFCJMPS-MNUHLIJFSA-N

> <FORMULA>
C33H38O11

> <MOLECULAR_WEIGHT>
610.656

> <EXACT_MASS>
610.241412044

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.08646194100584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.487873106333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.362566839333827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.561264782514721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3697963936032176

> <JCHEM_POLAR_SURFACE_AREA>
145.53000000000003

> <JCHEM_REFRACTIVITY>
155.8928

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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      12.316  10.059   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       4.346   8.361   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.518   5.995   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.589   7.223   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.940   7.032   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.869   8.260   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.271   9.679   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.257   9.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.187   8.642   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.071   4.522   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.365   2.101   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.562   4.571   0.000  0.00  0.00           C+0
HETATM   44  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   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   33   43                                             
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   32                                                  
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                                                            
CONECT   32   19   13                                                       
CONECT   33   12   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   33   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    8   12   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₁

Average Mass

610.6560 Da

Monoisotopic Mass

610.24141 Da

IUPAC Name

(2S,3R,5S,6R)-6-(3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-2,3-diol

Traditional Name

(2S,3R,5S,6R)-6-(3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-2,3-diol

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]1O

InChI Identifier

InChI=1S/C33H38O11/c1-17-28(35)30(41-5)29(36)31(42-17)43-23-13-19(11-12-22(23)39-3)33-21(18-9-7-6-8-10-18)16-26(34)32(33,37)27-24(40-4)14-20(38-2)15-25(27)44-33/h6-15,17,21,26,28-31,34-37H,16H2,1-5H3/t17-,21-,26+,28-,29+,30+,31-,32+,33-/m0/s1

InChI Key

GAPUHCXUFCJMPS-MNUHLIJFSA-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 elliptica	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

Flavagline skeleton
Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	2.49	ChemAxon
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.89 m³·mol⁻¹	ChemAxon
Polarizability	63.09 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

8921624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10746296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol (NP0187236)

MOL for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D MOL for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D SDF for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D-SDF for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

PDB for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D PDB for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

SMILES for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

INCHI for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

Structure for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)

3D Structure for NP0187236 ((2s,3r,5s,6r)-6-(3-{[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol)