NP-MRD: Showing NP-Card for Kealiinine A (NP0079122)

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Record Information

Version

2.0

Created at

2022-04-29 00:10:50 UTC

Updated at

2022-04-29 00:10:50 UTC

NP-MRD ID

NP0079122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kealiinine A

Description

2-Imino-7-methoxy-4-(4-methoxyphenyl)-1-methyl-1H,2H,3H-naphtho[2,3-d]imidazol-6-ol belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Kealiinine A is found in Leucetta chagosenis and Leucetta chagosensis. 2-Imino-7-methoxy-4-(4-methoxyphenyl)-1-methyl-1H,2H,3H-naphtho[2,3-d]imidazol-6-ol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513592D          

 26 29  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
  9 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.2534   -5.4745    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -5.1122    0.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -3.8124    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -2.9045    0.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -1.6507    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.3924   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359   -0.2069   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.3270    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.1459    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    0.1690   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    0.3562   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.2179    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.2871   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684    0.1088   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    0.6979   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    1.9648   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    3.0928   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    4.3674   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    2.9205   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    4.0535   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    3.9255   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.6954   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.5679    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.6943    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -1.8198    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.1602    0.1151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -3.7778    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797   -3.1263    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.5722    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -0.2405    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -0.8940    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    0.7249    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    0.4857    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    0.5360   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.2105   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.0824   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    5.1595   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    3.3530   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    4.9488   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    3.4454    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    1.5199    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.8136    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -4.4322    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6550   -4.3510   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706   -2.9822    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7 14  1  0
 14 13  2  0
  7  6  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 26  1  0
 26 27  1  0
 13 10  1  0
  5  6  2  0
 23 15  1  0
 26 25  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
  9 30  1  0
  8 29  1  0
 14 35  1  0
 13 34  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
  4 28  1  0
  2  1  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv1533004241513592D          

 26 29  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
  9 26  2  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C2C=C(O)C(OC)=CC2=CC2=C1NC(=N)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O3/c1-23-15-8-12-9-17(26-3)16(24)10-14(12)18(19(15)22-20(23)21)11-4-6-13(25-2)7-5-11/h4-10,24H,1-3H3,(H2,21,22)

> <INCHI_KEY>
LWHVSHIPEZJGGL-UHFFFAOYSA-N

> <FORMULA>
C20H19N3O3

> <MOLECULAR_WEIGHT>
349.39

> <EXACT_MASS>
349.142641484

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24123602684956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-imino-7-methoxy-4-(4-methoxyphenyl)-1-methyl-1H,2H,3H-naphtho[2,3-d]imidazol-6-ol

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.197464526

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720391257850178

> <JCHEM_PKA_STRONGEST_BASIC>
5.981178375410441

> <JCHEM_POLAR_SURFACE_AREA>
77.81

> <JCHEM_REFRACTIVITY>
113.19529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-7-methoxy-4-(4-methoxyphenyl)-1-methyl-3H-naphtho[2,3-d]imidazol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.799   2.016   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.245   0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       6.799  -0.476   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   26                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    9   18                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉N₃O₃

Average Mass

349.3900 Da

Monoisotopic Mass

349.14264 Da

IUPAC Name

2-imino-7-methoxy-4-(4-methoxyphenyl)-1-methyl-1H,2H,3H-naphtho[2,3-d]imidazol-6-ol

Traditional Name

2-imino-7-methoxy-4-(4-methoxyphenyl)-1-methyl-3H-naphtho[2,3-d]imidazol-6-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C2C=C(O)C(OC)=CC2=CC2=C1NC(=N)N2C

InChI Identifier

InChI=1S/C20H19N3O3/c1-23-15-8-12-9-17(26-3)16(24)10-14(12)18(19(15)22-20(23)21)11-4-6-13(25-2)7-5-11/h4-10,24H,1-3H3,(H2,21,22)

InChI Key

LWHVSHIPEZJGGL-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Leucetta chagosenis	-	KNApSAcK
Leucetta chagosensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
Benzimidazole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aminoimidazole
Monocyclic benzene moiety
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Azacycle
Organoheterocyclic compound
Ether
Primary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
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	3.4	ALOGPS
logP	3.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	5.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.2 m³·mol⁻¹	ChemAxon
Polarizability	38.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9997944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kealiinine A (NP0079122)

MOL for NP0079122 (Kealiinine A)

3D MOL for NP0079122 (Kealiinine A)

3D SDF for NP0079122 (Kealiinine A)

3D-SDF for NP0079122 (Kealiinine A)

PDB for NP0079122 (Kealiinine A)

3D PDB for NP0079122 (Kealiinine A)

SMILES for NP0079122 (Kealiinine A)

INCHI for NP0079122 (Kealiinine A)

Structure for NP0079122 (Kealiinine A)

3D Structure for NP0079122 (Kealiinine A)