NP-MRD: Showing NP-Card for Elgonica-dimer A (NP0083310)

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Record Information

Version

2.0

Created at

2022-04-29 04:21:19 UTC

Updated at

2022-04-29 04:21:19 UTC

NP-MRD ID

NP0083310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elgonica-dimer A

Description

(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione 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 A is found in Aloe arborescens . Based on a literature review very few articles have been published on (9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206212D          

 50 56  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292206212D          

 50 56  0  0  1  0            999 V2000
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    2.8343   -0.6745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   -0.0874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4235    0.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -3.4975    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
    1.9594    2.0931    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
    1.6984   -1.2194    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
   -0.7738    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.2787    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
    7.4336   -2.1063    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
    5.3479    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    3.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    1.0820    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  1  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
 17 18  1  0  0  0  0
  7 19  1  1  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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 20 38  1  0  0  0  0
  6 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
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  1 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083310

> <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(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35-,36+/m0/s1

> <INCHI_KEY>
KDDWZKWJBCZABZ-SQCDAFNJSA-N

> <FORMULA>
C36H30O14

> <MOLECULAR_WEIGHT>
686.622

> <EXACT_MASS>
686.163555646

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.73643164162829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.7977743963333337

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.998730226932986

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.543930778779329

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9788703386057493

> <JCHEM_POLAR_SURFACE_AREA>
262.73999999999995

> <JCHEM_REFRACTIVITY>
175.03499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione

> <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  C   UNK     0      12.414  -0.877   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.011  -0.942   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.598  -2.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.059  -2.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.952  -1.445   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.844  -2.981   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.460  -3.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.183  -2.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.291  -1.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.788  -0.163   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.390   1.300   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.243  -1.043   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.925  -3.918   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.192  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.037  -6.529   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.657   3.907   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.170  -2.276   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.444   2.302   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.973   1.838   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.383  -2.117   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.318  -2.387   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.243  -3.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.966  -4.795   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.505  -4.849   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.321  -3.543   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.876  -3.932   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.507   1.788   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.784   3.148   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.245   3.202   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.429   1.896   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.983   4.865   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.552   6.367   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.094   2.020   0.000  0.00  0.00           O+0
CONECT    1    2    7   47                                                  
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    1    8   19                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18                                                       
CONECT   18   17                                                            
CONECT   19    7   20   24                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   21   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   27                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   31                                                            
CONECT   38   20                                                            
CONECT   39    6   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
CONECT   44    2   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46    1                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   44                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₀O₁₄

Average Mass

686.6220 Da

Monoisotopic Mass

686.16356 Da

IUPAC Name

(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione

Traditional Name

(9'S)-1,4',5',8-tetrahydroxy-2',6-bis(hydroxymethyl)-9'-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[2,9'-bianthracene]-9,10,10'-trione

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(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O

InChI Identifier

InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35-,36+/m0/s1

InChI Key

KDDWZKWJBCZABZ-SQCDAFNJSA-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
Hexose monosaccharide
Glycosyl compound
C-glycosyl compound
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	2.33	ALOGPS
logP	2.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	262.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.04 m³·mol⁻¹	ChemAxon
Polarizability	67.74 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

82965497

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162907995

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Elgonica-dimer A (NP0083310)

MOL for NP0083310 (Elgonica-dimer A)

3D MOL for NP0083310 (Elgonica-dimer A)

3D SDF for NP0083310 (Elgonica-dimer A)

3D-SDF for NP0083310 (Elgonica-dimer A)

PDB for NP0083310 (Elgonica-dimer A)

3D PDB for NP0083310 (Elgonica-dimer A)

SMILES for NP0083310 (Elgonica-dimer A)

INCHI for NP0083310 (Elgonica-dimer A)

Structure for NP0083310 (Elgonica-dimer A)

3D Structure for NP0083310 (Elgonica-dimer A)