NP-MRD: Showing NP-Card for 3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one (NP0181236)

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Record Information

Version

1.0

Created at

2022-09-03 19:42:54 UTC

Updated at

2022-09-03 19:42:54 UTC

NP-MRD ID

NP0181236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one

Description

Wailupemycin I belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Based on a literature review very few articles have been published on Wailupemycin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221422D          

 54 61  0  0  1  0            999 V2000
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0047    6.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    4.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    5.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 48 54  1  0  0  0  0
  2 54  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032221422D          

 54 61  0  0  1  0            999 V2000
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    4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0047    6.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    4.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    4.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    5.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152    8.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   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  1  1  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 24 41  2  0  0  0  0
 35 41  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  2  0  0  0  0
 17 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 13 47  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 48 54  1  0  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=CC2=C(C3=CC(O)=C(CC4=C(O)C=C(OC4=O)[C@@H]4C5=CC=CC(O)=C5C(=O)C[C@]4(O)C4=CC=CC=C4)C(=O)O3)C(=CC(O)=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H30O11/c44-29-15-7-13-24-37(26(18-33(48)38(24)29)22-9-3-1-4-10-22)35-19-31(46)27(41(50)53-35)17-28-32(47)20-36(54-42(28)51)40-25-14-8-16-30(45)39(25)34(49)21-43(40,52)23-11-5-2-6-12-23/h1-16,18-20,40,44-48,52H,17,21H2/t40-,43-/m0/s1

> <INCHI_KEY>
QHYKKBSQYKEHSK-NWFICIJOSA-N

> <FORMULA>
C43H30O11

> <MOLECULAR_WEIGHT>
722.702

> <EXACT_MASS>
722.178811786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
72.64344551255127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxo-2H-pyran-3-yl]methyl}-6-[(1R,2R)-2,5-dihydroxy-4-oxo-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-pyran-2-one

> <JCHEM_LOGP>
6.2829831763333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.388472970032136

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7425686276343075

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5122674672340395

> <JCHEM_POLAR_SURFACE_AREA>
191.04999999999998

> <JCHEM_REFRACTIVITY>
200.95390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1R,2R)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.475  12.227   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.485  10.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.959   9.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.442   8.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.452   9.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.979  11.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.496  11.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.908  16.464   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.672  23.100   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.005  20.790   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336  20.790   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   12                                             
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    4   13   48                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25   41                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   25   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   24   35                                                  
CONECT   42   23   43                                                       
CONECT   43   42   19   44                                                  
CONECT   44   43                                                            
CONECT   45   17   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   13                                                       
CONECT   48   12   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   48    2                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₃₀O₁₁

Average Mass

722.7020 Da

Monoisotopic Mass

722.17881 Da

IUPAC Name

3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxo-2H-pyran-3-yl]methyl}-6-[(1R,2R)-2,5-dihydroxy-4-oxo-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-pyran-2-one

Traditional Name

3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1R,2R)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

OC1=CC=CC2=C(C3=CC(O)=C(CC4=C(O)C=C(OC4=O)[C@@H]4C5=CC=CC(O)=C5C(=O)C[C@]4(O)C4=CC=CC=C4)C(=O)O3)C(=CC(O)=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C43H30O11/c44-29-15-7-13-24-37(26(18-33(48)38(24)29)22-9-3-1-4-10-22)35-19-31(46)27(41(50)53-35)17-28-32(47)20-36(54-42(28)51)40-25-14-8-16-30(45)39(25)34(49)21-43(40,52)23-11-5-2-6-12-23/h1-16,18-20,40,44-48,52H,17,21H2/t40-,43-/m0/s1

InChI Key

QHYKKBSQYKEHSK-NWFICIJOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
1-naphthol
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	6.28	ChemAxon
pKa (Strongest Acidic)	6.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	200.95 m³·mol⁻¹	ChemAxon
Polarizability	72.64 Å³	ChemAxon
Number of Rings	8	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

58196594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156581306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one (NP0181236)

MOL for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

3D MOL for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

3D SDF for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

3D-SDF for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

PDB for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

3D PDB for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

SMILES for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

INCHI for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

Structure for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)

3D Structure for NP0181236 (3-{[6-(4,5-dihydroxy-2-phenylnaphthalen-1-yl)-4-hydroxy-2-oxopyran-3-yl]methyl}-6-[(1r,2r)-2,5-dihydroxy-4-oxo-2-phenyl-1,3-dihydronaphthalen-1-yl]-4-hydroxypyran-2-one)