NP-MRD: Showing NP-Card for 2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid (NP0160640)

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Record Information

Version

2.0

Created at

2022-09-02 18:38:18 UTC

Updated at

2022-09-02 18:38:18 UTC

NP-MRD ID

NP0160640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid

Description

2-(1-Carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid is found in Hypoxylon fendleri. Based on a literature review very few articles have been published on 2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220382D          

 43 46  0  0  0  0            999 V2000
    2.7718    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1487    7.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022220382D          

 43 46  0  0  0  0            999 V2000
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    7.3093    4.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843    6.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    7.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    7.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    8.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    9.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    8.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    9.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   10.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    8.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    8.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    7.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    7.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    7.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8645    7.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    6.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    5.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1466    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    7.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048    6.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    5.8907    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  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  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 23 41  2  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0160640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(N1CC2=C(C(O)=O)C(OC)=C(C)C(OCC3C(C)(O)CCC4C(C)(C)CCCC34C)=C2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO10/c1-17-25(42-7)24(29(38)39)18-15-33(19(28(36)37)9-10-22(34)41-6)27(35)23(18)26(17)43-16-21-31(4)13-8-12-30(2,3)20(31)11-14-32(21,5)40/h19-21,40H,8-16H2,1-7H3,(H,36,37)(H,38,39)

> <INCHI_KEY>
PALBPVRMTKSGLH-UHFFFAOYSA-N

> <FORMULA>
C32H45NO10

> <MOLECULAR_WEIGHT>
603.709

> <EXACT_MASS>
603.304346653

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.28168733122844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.653879303666665

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8580423097918652

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9177510561046267

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7757057537695426

> <JCHEM_POLAR_SURFACE_AREA>
159.9

> <JCHEM_REFRACTIVITY>
156.7959

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.174   7.978   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.714   7.978   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.484   9.312   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.714  10.646   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.024   9.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.794  10.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.334  10.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.104   9.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.644   9.312   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.334   7.978   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      12.104  11.979   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.478  13.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.622  14.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.622  15.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.288  16.727   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.288  18.267   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.955  15.957   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.956  16.727   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.956  18.267   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.289  19.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.289  15.957   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.623  16.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.289  14.417   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.623  13.647   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.623  12.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.957  11.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.290  12.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.301  13.286   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.280  13.286   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.624  11.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.624   9.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.290   9.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.290   7.487   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.807   7.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.817   6.040   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.957   6.717   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.623   7.487   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.623   9.027   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.957   9.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.623  10.567   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.956  13.647   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.636  12.140   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.666  10.996   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32   26   40                                             
CONECT   40   39                                                            
CONECT   41   23   13   42                                                  
CONECT   42   41   11   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
2-(1-Carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylate	Generator

Chemical Formula

C₃₂H₄₅NO₁₀

Average Mass

603.7090 Da

Monoisotopic Mass

603.30435 Da

IUPAC Name

2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

Traditional Name

2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(N1CC2=C(C(O)=O)C(OC)=C(C)C(OCC3C(C)(O)CCC4C(C)(C)CCCC34C)=C2C1=O)C(O)=O

InChI Identifier

InChI=1S/C32H45NO10/c1-17-25(42-7)24(29(38)39)18-15-33(19(28(36)37)9-10-22(34)41-6)27(35)23(18)26(17)43-16-21-31(4)13-8-12-30(2,3)20(31)11-14-32(21,5)40/h19-21,40H,8-16H2,1-7H3,(H,36,37)(H,38,39)

InChI Key

PALBPVRMTKSGLH-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

Species Name	Source	Reference
Hypoxylon fendleri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
O-methoxybenzoic acid or derivatives
Isoindolone
Tricarboxylic acid or derivatives
Isoindole or derivatives
Isoindole
Isoindoline
Anisole
Fatty acid methyl ester
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Methyl ester
Tertiary carboxylic acid amide
Tertiary alcohol
Cyclic alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.7	ALOGPS
logP	3.65	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	159.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.8 m³·mol⁻¹	ChemAxon
Polarizability	65.28 Å³	ChemAxon
Number of Rings	4	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

162913362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid (NP0160640)

MOL for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

3D MOL for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

3D SDF for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

3D-SDF for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

PDB for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

3D PDB for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

SMILES for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

INCHI for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

Structure for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)

3D Structure for NP0160640 (2-(1-carboxy-4-methoxy-4-oxobutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-isoindole-4-carboxylic acid)