NP-MRD: Showing NP-Card for (2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid (NP0304178)

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Record Information

Version

2.0

Created at

2022-09-10 19:04:57 UTC

Updated at

2022-09-10 19:04:57 UTC

NP-MRD ID

NP0304178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid

Description

(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-(prop-1-en-1-yl)-2H,7H,9H,9aH-furo[3,2-g]isoquinolin-7-yl]butanedioic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-(prop-1-en-1-yl)-2H,7H,9H,9aH-furo[3,2-g]isoquinolin-7-yl]butanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221042D          

 34 36  0  0  1  0            999 V2000
   -4.9699    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    3.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    3.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.5155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9252   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    0.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    2.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    2.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9231    1.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7300    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9850    2.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6260    3.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    3.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329    3.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
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 32 34  1  0  0  0  0
M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    2.9788   -0.3162   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.8209   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2530    0.2917   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    1.3821    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9811    1.8698   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    1.2291    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    1.7980    1.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    1.2009    2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    0.4315    1.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6592   -0.8855    2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297    1.1062    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7503    2.1664    2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    0.3977    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    0.5373    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.1574   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3166   -2.4572   -2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7695   -1.0026   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434    0.7696   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -0.4842   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4322    1.0642    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613    2.1566   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    1.1283    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0792    2.7676    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.3073    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 60  1  0
 34 61  1  0
M  END


  Mrv1652309102221042D          

 34 36  0  0  1  0            999 V2000
   -4.9699    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670    3.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    3.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    1.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1523    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0277   -0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.5155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9252   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    0.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5641    2.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    2.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9231    1.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7300    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2821    1.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6260    3.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0739    3.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329    3.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)C1=C2C=C3C=C(\C=C\C)N(C=C3C(=O)[C@]2(C)OC1=O)[C@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO8/c1-4-6-7-9-19(27)21-17-11-14-10-15(8-5-2)26(18(23(31)32)12-20(28)29)13-16(14)22(30)25(17,3)34-24(21)33/h5,8,10-11,13,18H,4,6-7,9,12H2,1-3H3,(H,28,29)(H,31,32)/b8-5+/t18-,25-/m1/s1

> <INCHI_KEY>
JKTFAORQBJNZHV-YUBPUAFYSA-N

> <FORMULA>
C25H27NO8

> <MOLECULAR_WEIGHT>
469.49

> <EXACT_MASS>
469.173666833

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.03991425293684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1E)-prop-1-en-1-yl]-2H,7H,9H,9aH-furo[3,2-g]isoquinolin-7-yl]butanedioic acid

> <JCHEM_LOGP>
3.1178085183333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.507275795166059

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7549009703285714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8590707820817505

> <JCHEM_POLAR_SURFACE_AREA>
138.28

> <JCHEM_REFRACTIVITY>
124.86679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1E)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.277   9.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.801   8.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.832   7.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.356   5.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.849   5.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.374   3.891   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.867   3.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.391   2.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.984   1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.651   2.250   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.651   3.790   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.317   1.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.017   2.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.350   1.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.684   2.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.018   1.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.145  -0.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.001  -1.082   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.652  -0.371   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.422   0.962   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.327  -0.284   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.928   1.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.959   0.138   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.404   2.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.910   3.067   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -10.386   4.532   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -11.893   4.852   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.923   3.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.429   4.028   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -15.460   2.883   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -14.905   5.492   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.368   6.317   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.338   7.461   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.875   6.637   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    8   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    4   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(9AR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-(prop-1-en-1-yl)-2H,7H,9H,9ah-furo[3,2-g]isoquinolin-7-yl]butanedioate	Generator

Chemical Formula

C₂₅H₂₇NO₈

Average Mass

469.4900 Da

Monoisotopic Mass

469.17367 Da

IUPAC Name

(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1E)-prop-1-en-1-yl]-2H,7H,9H,9aH-furo[3,2-g]isoquinolin-7-yl]butanedioic acid

Traditional Name

(2R)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1E)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C1=C2C=C3C=C(\C=C\C)N(C=C3C(=O)[C@]2(C)OC1=O)[C@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H27NO8/c1-4-6-7-9-19(27)21-17-11-14-10-15(8-5-2)26(18(23(31)32)12-20(28)29)13-16(14)22(30)25(17,3)34-24(21)33/h5,8,10-11,13,18H,4,6-7,9,12H2,1-3H3,(H,28,29)(H,31,32)/b8-5+/t18-,25-/m1/s1

InChI Key

JKTFAORQBJNZHV-YUBPUAFYSA-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 aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Alpha-amino acid
Tetrahydroisoquinoline
D-alpha-amino acid
Tricarboxylic acid or derivatives
Cyclohexenone
Dihydropyridine
Alpha-acyloxy ketone
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Amino acid
Carboxylic acid ester
Ketone
Lactone
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Organoheterocyclic compound
Enamine
Allylamine
Carboxylic acid
Azacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.12	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.87 m³·mol⁻¹	ChemAxon
Polarizability	49.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8942035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10766717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid (NP0304178)

MOL for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

3D MOL for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

3D SDF for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

3D-SDF for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

PDB for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

3D PDB for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

SMILES for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

INCHI for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

Structure for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)

3D Structure for NP0304178 ((2r)-2-[(9ar)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(1e)-prop-1-en-1-yl]furo[3,2-g]isoquinolin-7-yl]butanedioic acid)