NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol (NP0290781)

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Record Information

Version

2.0

Created at

2022-09-09 21:37:21 UTC

Updated at

2022-09-09 21:37:21 UTC

NP-MRD ID

NP0290781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol

Description

Aceroside III belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol is found in Acer nikoense. Based on a literature review very few articles have been published on Aceroside III.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223372D          

 42 46  0  0  1  0            999 V2000
   -2.6272    7.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    6.5030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2793    6.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    6.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    5.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1196    4.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1023    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9271    4.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    3.3840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1490    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    2.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3711    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2782    1.4158    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
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  7 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092223372D          

 42 46  0  0  1  0            999 V2000
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    6.2782    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -1.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -1.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    2.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2936    1.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6439    1.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    3.4193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1503    3.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    5.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9002    5.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  6  0  0  0
  7 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0290781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@@H]3CCCCC4=CC=C(O)C(OC5=CC=C(CC3)C=C5)=C4)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-29,31-37H,1-5,9,14-16H2/t19-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
DEIACGRTXLHUPJ-OEXLDJCDSA-N

> <FORMULA>
C30H40O12

> <MOLECULAR_WEIGHT>
592.638

> <EXACT_MASS>
592.251976728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.15880644738188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12R)-4-hydroxy-2-oxatricyclo[13.2.2.1^{3,7}]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
1.5218746456666654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.705409018171194

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.772173177564795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
146.31790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12R)-4-hydroxy-2-oxatricyclo[13.2.2.1^{3,7}]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.904  13.753   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.376  13.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.780  12.139   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.255  11.695   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.430  12.880   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.308  11.825   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.965  10.432   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.223   9.082   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.316   9.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.058   7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.597   7.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.338   6.317   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.878   6.284   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.619   4.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.159   5.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.716   4.998   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.988   4.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.719   2.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.778   1.062   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.075   0.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.013  -1.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.628  -2.071   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.586  -3.611   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.270  -1.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.409   0.300   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.815  -2.004   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.203  -1.789   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.626  -1.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.642  -0.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.228   0.734   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.777   0.912   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.695  -0.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.063   2.322   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.475   3.849   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.540   5.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.281   3.650   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.000   5.033   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.202   3.716   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.259   6.383   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.280   6.416   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.492  10.626   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.547   9.504   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   41                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   14                                                       
CONECT   35   12   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   10   40                                                  
CONECT   40   39                                                            
CONECT   41    7    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₂

Average Mass

592.6380 Da

Monoisotopic Mass

592.25198 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12R)-4-hydroxy-2-oxatricyclo[13.2.2.1^{3,7}]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12R)-4-hydroxy-2-oxatricyclo[13.2.2.1^{3,7}]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O[C@@H]3CCCCC4=CC=C(O)C(OC5=CC=C(CC3)C=C5)=C4)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C30H40O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-29,31-37H,1-5,9,14-16H2/t19-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1

InChI Key

DEIACGRTXLHUPJ-OEXLDJCDSA-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
Acer nikoense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Meta,para-diphenylether diarylheptanoid
Diaryl ether
Disaccharide
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Tertiary alcohol
Oxolane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	1.52	ChemAxon
pKa (Strongest Acidic)	8.77	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.32 m³·mol⁻¹	ChemAxon
Polarizability	59.16 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

C00029629

Chemspider ID

10272907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21637602

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,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol (NP0290781)

MOL for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

PDB for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

Structure for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0290781 ((2r,3s,4s,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(12r)-4-hydroxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-12-yl]oxy}oxane-3,4,5-triol)