NP-MRD: Showing NP-Card for 2-{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}-5-methoxy-5-oxopentanoic acid (NP0210508)

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Record Information

Version

2.0

Created at

2022-09-05 08:21:14 UTC

Updated at

2022-09-05 08:21:14 UTC

NP-MRD ID

NP0210508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{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}-5-methoxy-5-oxopentanoic acid

Description

2-{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}-5-methoxy-5-oxopentanoic 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. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 2-{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}-5-methoxy-5-oxopentanoic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210212D          

 38 42  0  0  0  0            999 V2000
    7.2002    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7377   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7332   -1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1902   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1902   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9047   -5.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4038   -2.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8887   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4038   -4.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3012   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8887   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5387   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1262   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5387   -6.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3012   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8887   -4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3012   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166   -4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702   -2.7666    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
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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 35 36  1  0  0  0  0
 14 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
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 10 47  1  0
M  END


  Mrv1652309052210212D          

 38 42  0  0  0  0            999 V2000
    7.2002    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7377   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7332   -1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9047   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8887   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5387   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5387   -4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1707   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1707   -5.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5387   -6.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3012   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8887   -4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3012   -4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166   -4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702   -2.7666    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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 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
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0210508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(N1CC2=C(C=C(O)C3=C2OC2(C3)C(C)CCC3C(C)(C)C(O)CCC23C)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO8/c1-15-6-8-21-27(2,3)22(32)10-11-28(21,4)29(15)13-17-20(31)12-16-18(24(17)38-29)14-30(25(16)34)19(26(35)36)7-9-23(33)37-5/h12,15,19,21-22,31-32H,6-11,13-14H2,1-5H3,(H,35,36)

> <INCHI_KEY>
KWODKFGSLAULOG-UHFFFAOYSA-N

> <FORMULA>
C29H39NO8

> <MOLECULAR_WEIGHT>
529.63

> <EXACT_MASS>
529.26756722

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.13511367116202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{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}-5-methoxy-5-oxopentanoic acid

> <JCHEM_LOGP>
3.3402797846666683

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.944988836973872

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0376485087846876

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7933827908579328

> <JCHEM_POLAR_SURFACE_AREA>
133.60000000000002

> <JCHEM_REFRACTIVITY>
138.1088

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{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}-5-methoxy-5-oxopentanoic 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      13.440   0.564   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.980   0.564   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.750  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.980  -2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.290  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.060  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.600  -2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.370  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.600   0.564   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.910  -0.770   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      20.370  -3.437   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      21.902  -3.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.222  -5.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.888  -5.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.888  -7.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.222  -8.185   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.222  -9.725   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.556  -7.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.556  -5.875   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      25.020  -5.399   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.926  -6.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.020  -7.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.696  -5.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.926  -3.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.236  -5.311   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.006  -6.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.236  -7.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.006  -9.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.185  -8.322   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.185 -10.302   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.236 -10.646   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      29.006 -11.979   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.696 -10.646   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.926  -9.312   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.696  -7.978   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.231  -8.454   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.744  -4.844   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.238  -5.164   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   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   35                                             
CONECT   22   21   18                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   21   36                                             
CONECT   36   35                                                            
CONECT   37   14   11   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-{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}-5-methoxy-5-oxopentanoate	Generator

Chemical Formula

C₂₉H₃₉NO₈

Average Mass

529.6300 Da

Monoisotopic Mass

529.26757 Da

IUPAC Name

2-{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}-5-methoxy-5-oxopentanoic acid

Traditional Name

2-{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}-5-methoxy-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(N1CC2=C(C=C(O)C3=C2OC2(C3)C(C)CCC3C(C)(C)C(O)CCC23C)C1=O)C(O)=O

InChI Identifier

InChI=1S/C29H39NO8/c1-15-6-8-21-27(2,3)22(32)10-11-28(21,4)29(15)13-17-20(31)12-16-18(24(17)38-29)14-30(25(16)34)19(26(35)36)7-9-23(33)37-5/h12,15,19,21-22,31-32H,6-11,13-14H2,1-5H3,(H,35,36)

InChI Key

KWODKFGSLAULOG-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 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
Isoindolone
Isoindole or derivatives
Coumaran
Isoindoline
Isoindole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid methyl ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Methyl ester
Cyclic alcohol
Secondary alcohol
Lactam
Carboxamide group
Carboxylic acid ester
Carboxylic acid
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.34	ChemAxon
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.11 m³·mol⁻¹	ChemAxon
Polarizability	57.14 Å³	ChemAxon
Number of Rings	5	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

162957255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
LOTUS database [Link]

Showing NP-Card for 2-{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}-5-methoxy-5-oxopentanoic acid (NP0210508)

MOL for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

3D MOL for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

3D SDF for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

3D-SDF for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

PDB for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

3D PDB for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

SMILES for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

INCHI for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

Structure for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)

3D Structure for NP0210508 (2-{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}-5-methoxy-5-oxopentanoic acid)