NP-MRD: Showing NP-Card for Elgonica-dimer B (NP0083311)

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Record Information

Version

2.0

Created at

2022-04-29 04:21:22 UTC

Updated at

2022-04-29 04:21:22 UTC

NP-MRD ID

NP0083311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elgonica-dimer B

Description

2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Elgonica-dimer B is found in Aloe arborescens . Based on a literature review very few articles have been published on 2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206212D          

 49 55  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292206212D          

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    3.3471   -2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -3.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -1.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -1.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   -2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -2.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    3.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5578    0.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 10 15  1  6  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  6 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  1  0  0  0  0
 19 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  1 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083311

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C2=C(O)C3=C(C=C2)C(=O)C2=C(C(O)=CC(CO)=C2)C3=O)C2=C(OC3=C1C=C(CO)C=C3O)C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O14/c36-10-13-6-16-24(21(40)8-13)29(45)25-15(26(16)42)4-5-17(27(25)43)35(34-31(47)30(46)28(44)23(12-38)48-34)18-2-1-3-20(39)32(18)49-33-19(35)7-14(11-37)9-22(33)41/h1-9,23,28,30-31,34,36-41,43-44,46-47H,10-12H2/t23-,28-,30+,31-,34-,35-/m0/s1

> <INCHI_KEY>
SMPRHMOBCJYYJC-OSTBXTCXSA-N

> <FORMULA>
C35H30O14

> <MOLECULAR_WEIGHT>
674.611

> <EXACT_MASS>
674.163555646

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
66.82705988472418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.538708542

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8307098170930995

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.361495197351359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9788703513071173

> <JCHEM_POLAR_SURFACE_AREA>
254.89999999999995

> <JCHEM_REFRACTIVITY>
170.70029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      10.152   0.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.691   0.482   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.414  -0.877   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.598  -2.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.059  -2.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.952  -1.445   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.844  -2.981   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.460  -3.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.183  -2.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.291  -1.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.788  -0.163   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.311   1.273   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.204  -0.968   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.903  -3.933   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.248  -5.402   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.964  -6.406   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   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  O   UNK     0       3.648   3.915   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.105  -2.231   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.447   2.284   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.972   1.834   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.428  -2.161   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.244  -2.362   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.243  -3.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.966  -4.795   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.505  -4.849   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.321  -3.543   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.902  -3.798   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.507   1.788   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.784   3.148   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.245   3.202   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.429   1.896   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.031   4.855   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.540   6.366   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.108   1.831   0.000  0.00  0.00           O+0
CONECT    1    2    6   46                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    1    7   18                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10                                                            
CONECT   16    9   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19   23                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   26                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   30                                                            
CONECT   37   19                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    4   42                                                  
CONECT   42   41                                                            
CONECT   43    2   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45    1                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   43                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₄

Average Mass

674.6110 Da

Monoisotopic Mass

674.16356 Da

IUPAC Name

2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C2=C(O)C3=C(C=C2)C(=O)C2=C(C(O)=CC(CO)=C2)C3=O)C2=C(OC3=C1C=C(CO)C=C3O)C(O)=CC=C2

InChI Identifier

InChI=1S/C35H30O14/c36-10-13-6-16-24(21(40)8-13)29(45)25-15(26(16)42)4-5-17(27(25)43)35(34-31(47)30(46)28(44)23(12-38)48-34)18-2-1-3-20(39)32(18)49-33-19(35)7-14(11-37)9-22(33)41/h1-9,23,28,30-31,34,36-41,43-44,46-47H,10-12H2/t23-,28-,30+,31-,34-,35-/m0/s1

InChI Key

SMPRHMOBCJYYJC-OSTBXTCXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aloe arborescens	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Xanthene
Dibenzopyran
Hexose monosaccharide
Glycosyl compound
Diaryl ether
C-glycosyl compound
1-benzopyran
Benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
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	1.73	ALOGPS
logP	1.54	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	254.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.7 m³·mol⁻¹	ChemAxon
Polarizability	66.83 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163105987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Elgonica-dimer B (NP0083311)

MOL for NP0083311 (Elgonica-dimer B)

3D MOL for NP0083311 (Elgonica-dimer B)

3D SDF for NP0083311 (Elgonica-dimer B)

3D-SDF for NP0083311 (Elgonica-dimer B)

PDB for NP0083311 (Elgonica-dimer B)

3D PDB for NP0083311 (Elgonica-dimer B)

SMILES for NP0083311 (Elgonica-dimer B)

INCHI for NP0083311 (Elgonica-dimer B)

Structure for NP0083311 (Elgonica-dimer B)

3D Structure for NP0083311 (Elgonica-dimer B)