NP-MRD: Showing NP-Card for 6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid (NP0221565)

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Record Information

Version

2.0

Created at

2022-09-05 23:10:54 UTC

Updated at

2022-09-05 23:10:54 UTC

NP-MRD ID

NP0221565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid

Description

6-(Acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydro-1H-indole-2-carboximidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201102D          

 40 43  0  0  0  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    5.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    4.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    5.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    6.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    7.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    8.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    9.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 26 17  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 14 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END


  Mrv1652309062201102D          

 40 43  0  0  0  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    5.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    5.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    4.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    3.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    5.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    6.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    7.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    8.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    9.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 26 17  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 14 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2CC(N(C2C1)C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(O)CC1=CC=C(O)C=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)

> <INCHI_KEY>
BUDABURPHLLGEK-UHFFFAOYSA-N

> <FORMULA>
C29H35N3O8

> <MOLECULAR_WEIGHT>
553.612

> <EXACT_MASS>
553.242415099

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.58205801914145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydro-1H-indole-2-carboximidic acid

> <JCHEM_LOGP>
-0.15297797357353707

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.640547767793104

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9081762353920082

> <JCHEM_PKA_STRONGEST_BASIC>
12.554965027167398

> <JCHEM_POLAR_SURFACE_AREA>
183.96999999999997

> <JCHEM_REFRACTIVITY>
154.59459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.090   4.177   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.143   5.874   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.187   6.378   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.217   7.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.741   8.987   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.772  10.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.278   9.811   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.308  10.955   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.754   8.346   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.723   7.202   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.204   8.162   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.333   7.338   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.222   9.947   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.284  10.267   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.253  11.092   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.777  12.556   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.730  12.876   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.206  14.341   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.175  15.486   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.651  16.950   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.331  15.165   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.807  13.701   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   39                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   17   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   14    8   40                                                  
CONECT   40   39    5                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
6-(Acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₂₉H₃₅N₃O₈

Average Mass

553.6120 Da

Monoisotopic Mass

553.24242 Da

IUPAC Name

6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydro-1H-indole-2-carboximidic acid

Traditional Name

6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2CC(N(C2C1)C(=O)C(CC1=CC=C(O)C=C1)N=C(O)C(O)CC1=CC=C(O)C=C1)C(O)=N

InChI Identifier

InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)

InChI Key

BUDABURPHLLGEK-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 n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Indole or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	-0.15	ChemAxon
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	12.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.59 m³·mol⁻¹	ChemAxon
Polarizability	57.58 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

77912210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid (NP0221565)

MOL for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

3D MOL for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

3D SDF for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

3D-SDF for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

PDB for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

3D PDB for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

SMILES for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

INCHI for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

Structure for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)

3D Structure for NP0221565 (6-(acetyloxy)-1-(2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoyl)-octahydroindole-2-carboximidic acid)