NP-MRD: Showing NP-Card for 2-(carboxymethyl)-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 (NP0219299)

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Record Information

Version

2.0

Created at

2022-09-05 20:14:42 UTC

Updated at

2022-09-05 20:14:42 UTC

NP-MRD ID

NP0219299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(carboxymethyl)-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-(Carboxymethyl)-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 o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. 2-(carboxymethyl)-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-(carboxymethyl)-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 SDF PDB SMILES InChI


  Mrv1652309052222142D          

 37 40  0  0  0  0            999 V2000
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693   -0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.3084    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
  4  5  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 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  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END


  Mrv1652309052222142D          

 37 40  0  0  0  0            999 V2000
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1693   -0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.3084    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
  4  5  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 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  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(OCC2C(C)(O)CCC3C(C)(C)CCCC23C)=C2C(=O)N(CC(O)=O)CC2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO8/c1-15-22(36-6)21(25(33)34)16-12-29(13-19(30)31)24(32)20(16)23(15)37-14-18-27(4)10-7-9-26(2,3)17(27)8-11-28(18,5)35/h17-18,35H,7-14H2,1-6H3,(H,30,31)(H,33,34)

> <INCHI_KEY>
PXDWLLNSVIWIRA-UHFFFAOYSA-N

> <FORMULA>
C28H39NO8

> <MOLECULAR_WEIGHT>
517.619

> <EXACT_MASS>
517.26756722

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.872324296618785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxymethyl)-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

> <JCHEM_LOGP>
3.292371710333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.883088045469356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8460305388809295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.027256326845425

> <JCHEM_POLAR_SURFACE_AREA>
133.6

> <JCHEM_REFRACTIVITY>
136.74249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxymethyl)-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                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.866   8.233   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.866   6.693   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.533   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.533   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.866   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.199   2.073   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.866  -1.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.393   0.440   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.383  -1.275   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.866  -2.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.855  -4.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.875  -4.497   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.199   0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.199   8.233   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.533   9.003   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.401   6.399   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.495   5.153   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.955   5.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.185   6.487   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.645   6.487   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.955   7.820   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.401   3.907   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.925   2.442   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15    9   23                                             
CONECT   23   22                                                            
CONECT   24    6   25   36                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25    3   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   24   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-(Carboxymethyl)-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

C₂₈H₃₉NO₈

Average Mass

517.6190 Da

Monoisotopic Mass

517.26757 Da

IUPAC Name

2-(carboxymethyl)-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-(carboxymethyl)-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

COC1=C(C)C(OCC2C(C)(O)CCC3C(C)(C)CCCC23C)=C2C(=O)N(CC(O)=O)CC2=C1C(O)=O

InChI Identifier

InChI=1S/C28H39NO8/c1-15-22(36-6)21(25(33)34)16-12-29(13-19(30)31)24(32)20(16)23(15)37-14-18-27(4)10-7-9-26(2,3)17(27)8-11-28(18,5)35/h17-18,35H,7-14H2,1-6H3,(H,30,31)(H,33,34)

InChI Key

PXDWLLNSVIWIRA-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 o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

O-methoxybenzoic acid or derivatives
Isoindolone
Alpha-amino acid or derivatives
Isoindole or derivatives
Isoindole
Isoindoline
Anisole
Alkyl aryl ether
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Tertiary alcohol
Cyclic alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
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	3.29	ChemAxon
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.74 m³·mol⁻¹	ChemAxon
Polarizability	55.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

163070104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(carboxymethyl)-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 (NP0219299)

MOL for NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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 NP0219299 (2-(carboxymethyl)-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)