NP-MRD: Showing NP-Card for 2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid (NP0285130)

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Record Information

Version

2.0

Created at

2022-09-09 13:09:56 UTC

Updated at

2022-09-09 13:09:56 UTC

NP-MRD ID

NP0285130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid

Description

L014155 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. L014155 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515322D          

 64 73  0  0  0  0            999 V2000
   12.3998   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1556   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8200   -2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5757   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6670   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4228   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6174   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2461   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5141    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2698    0.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0939    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5218    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2469   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2520    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1380    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    1.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6557   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5711    0.1313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    0.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    0.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1533    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3114    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    1.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3087   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0712    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5435   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4607   -0.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 17 63  1  0  0  0  0
 63 64  1  0  0  0  0
 15 64  1  0  0  0  0
M  END

     RDKit          3D

134143  0  0  0  0  0  0  0  0999 V2000
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   -7.8424    1.0849   -1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251515322D          

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 15 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C)(C)C(O)CCC2(C)C11CC2=C(O)C=C3C(=O)N(CCCCC(N4CC5=C6OC7(CC6=C(O)C=C5C4=O)C(C)CCC4C(C)(C)C(O)CCC74C)C(O)=O)CC3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)

> <INCHI_KEY>
OWEVPGFDPBONOA-UHFFFAOYSA-N

> <FORMULA>
C52H70N2O10

> <MOLECULAR_WEIGHT>
883.136

> <EXACT_MASS>
882.503046462

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
100.01912870711999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl})hexanoic acid

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
7.54188349366667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.644040288396067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.027524513472188

> <JCHEM_PKA_STRONGEST_BASIC>
-0.534231633028185

> <JCHEM_POLAR_SURFACE_AREA>
177.29999999999998

> <JCHEM_REFRACTIVITY>
241.91350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl})hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      23.146  -3.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.557  -2.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.797  -3.794   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.208  -3.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.378  -1.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.789  -1.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.152  -2.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.326  -0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.960   0.503   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.370   1.120   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      27.719   1.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.309   0.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.138  -0.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.241   0.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.727  -1.350   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.737   0.190   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.275   0.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.658   2.085   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.571   3.326   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.127   2.256   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.214   1.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.682   0.864   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.658   2.015   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      18.352  -0.640   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      16.942  -1.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.701  -0.345   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.291  -0.963   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.050  -0.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.640  -0.668   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      10.399   0.245   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.932  -0.222   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.034   1.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.504   1.200   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.353   0.177   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.024   0.955   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.354   2.459   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.886   2.611   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.799   3.851   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.181   5.262   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.330   3.681   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.947   2.270   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.409   1.785   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.660   2.683   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.854  -0.575   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.094  -1.488   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.443  -1.193   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.203  -0.280   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.373   1.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.133   2.163   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.551   0.783   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.345   2.597   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.303   3.694   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.937   4.607   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.714   4.311   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.954   3.399   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.784   1.868   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.935   2.891   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.469  -2.198   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.709  -3.111   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.058  -2.816   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      19.681  -1.419   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.832  -0.395   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.362  -0.566   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      23.260  -1.817   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    2   16   64                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   63                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   62                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   61                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   58                                                  
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44   56                                             
CONECT   36   35   37                                                       
CONECT   37   36   33   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   32   42                                                  
CONECT   42   41   30   43                                                  
CONECT   43   42                                                            
CONECT   44   35   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   35   48   57                                             
CONECT   57   56                                                            
CONECT   58   29   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   24   62                                                       
CONECT   62   61   21   63                                                  
CONECT   63   62   17   64                                                  
CONECT   64   63   15                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₇₀N₂O₁₀

Average Mass

883.1360 Da

Monoisotopic Mass

882.50305 Da

IUPAC Name

2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl})hexanoic acid

Traditional Name

2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-7-yl})hexanoic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)C(O)CCC2(C)C11CC2=C(O)C=C3C(=O)N(CCCCC(N4CC5=C6OC7(CC6=C(O)C=C5C4=O)C(C)CCC4C(C)(C)C(O)CCC74C)C(O)=O)CC3=C2O1

InChI Identifier

InChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)

InChI Key

OWEVPGFDPBONOA-UHFFFAOYSA-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Isoindolone
Coumaran
Isoindole
Medium-chain fatty acid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Benzenoid
Cyclic alcohol
Tertiary carboxylic acid amide
Lactam
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6.02	ALOGPS
logP	7.54	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	241.91 m³·mol⁻¹	ChemAxon
Polarizability	100.02 Å³	ChemAxon
Number of Rings	10	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

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

44213063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid (NP0285130)

MOL for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

3D MOL for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

3D SDF for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

3D-SDF for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

PDB for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

3D PDB for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

SMILES for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

INCHI for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

Structure for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)

3D Structure for NP0285130 (2,6-bis({4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,6',7',8,8'-octahydro-2'h-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7-yl})hexanoic acid)