NP-MRD: Showing NP-Card for Leachianone C (NP0055825)

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Record Information

Version

2.0

Created at

2022-04-28 01:45:52 UTC

Updated at

2022-04-28 01:45:52 UTC

NP-MRD ID

NP0055825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leachianone C

Description

(4R,13S)-4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Leachianone C is found in Sophora leachiana. Based on a literature review very few articles have been published on (4R,13S)-4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-trien-6-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203452D          

 48 54  0  0  1  0            999 V2000
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  2 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282203452D          

 48 54  0  0  1  0            999 V2000
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    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8513   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9232   -3.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683   -4.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -5.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   -6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -6.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -5.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -6.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.9500    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 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
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@H]1CC2=C(OC1(C)C)C=C(O)C1=C2O[C@H](CC1=O)C1=CC2=C(O[C@H]([C@@H]2C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38O9/c1-19(2)5-8-22-13-28-34(48-39(22,3)4)18-31(45)36-30(44)17-32(47-38(28)36)26-15-27-33(16-29(26)43)46-37(20-6-9-23(40)10-7-20)35(27)21-11-24(41)14-25(42)12-21/h5-7,9-12,14-16,18,22,32,35,37,40-43,45H,8,13,17H2,1-4H3/t22-,32+,35+,37-/m0/s1

> <INCHI_KEY>
WJMIBUBZXMRJRI-NDVIJSLYSA-N

> <FORMULA>
C39H38O9

> <MOLECULAR_WEIGHT>
650.724

> <EXACT_MASS>
650.251582804

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.00993466048045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,13S)-4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-6-one

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
7.9972676689999975

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.020248522435345

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.583488805969948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6026292214474305

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
180.97779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,13S)-4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-hydroxy-12,12-dimethyl-13-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),8-trien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      16.790 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.790 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.456  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.123 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.123 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.456 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.456 -13.860   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.123 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.789 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.789 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.455 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.455 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.788 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.846 -15.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.400 -15.990   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.789  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.789  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.123  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.456  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.790  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.455  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.122  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.789  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.323  -4.914   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.418  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.323  -7.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.848  -8.871   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.878 -10.015   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.402 -11.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.896 -11.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.865 -10.655   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.341  -9.191   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.359 -10.976   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.433 -12.624   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.878  -6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.108  -7.494   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.568  -7.494   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.798  -6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.568  -4.826   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.108  -4.826   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.258  -6.160   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.124  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   48                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16   17                                             
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   25   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   35                                                            
CONECT   41   31   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₈O₉

Average Mass

650.7240 Da

Monoisotopic Mass

650.25158 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@H]1CC2=C(OC1(C)C)C=C(O)C1=C2O[C@H](CC1=O)C1=CC2=C(O[C@H]([C@@H]2C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C39H38O9/c1-19(2)5-8-22-13-28-34(48-39(22,3)4)18-31(45)36-30(44)17-32(47-38(28)36)26-15-27-33(16-29(26)43)46-37(20-6-9-23(40)10-7-20)35(27)21-11-24(41)14-25(42)12-21/h5-7,9-12,14-16,18,22,32,35,37,40-43,45H,8,13,17H2,1-4H3/t22-,32+,35+,37-/m0/s1

InChI Key

WJMIBUBZXMRJRI-NDVIJSLYSA-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
Sophora leachiana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
8-prenylated flavanone
Flavonolignan
8-prenylated flavan
Pyranoflavonoid
Furanoflavonoid or dihydroflavonoid
Neolignan skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
Flavan
1-phenylcoumaran
Pyranochromene
Stilbene
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Monoterpenoid
Benzopyran
Chromane
Aromatic monoterpenoid
Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
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	6.1	ALOGPS
logP	8	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.98 m³·mol⁻¹	ChemAxon
Polarizability	70.01 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

162935916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Leachianone C (NP0055825)

MOL for NP0055825 (Leachianone C)

3D MOL for NP0055825 (Leachianone C)

3D SDF for NP0055825 (Leachianone C)

3D-SDF for NP0055825 (Leachianone C)

PDB for NP0055825 (Leachianone C)

3D PDB for NP0055825 (Leachianone C)

SMILES for NP0055825 (Leachianone C)

INCHI for NP0055825 (Leachianone C)

Structure for NP0055825 (Leachianone C)

3D Structure for NP0055825 (Leachianone C)