NP-MRD: Showing NP-Card for ternatusine A (NP0042244)

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Record Information

Version

2.0

Created at

2021-06-20 23:57:13 UTC

Updated at

2021-06-30 00:17:13 UTC

NP-MRD ID

NP0042244

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ternatusine A

Provided By

JEOL Database JEOL Logo

Description

ternatusine A is found in Ranunculus ternatus. ternatusine A was first documented in 2013 (Zhan, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101573D          

 46 48  0  0  0  0            999 V2000
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    1.5693    2.1922   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3096   -1.2563   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.3280   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.7044    0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0252    0.1503    2.5137 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
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    1.5693    2.1922   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101573D          

 46 48  0  0  0  0            999 V2000
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    1.5693    2.1922   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042244

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N1C([H])=C2C(=C1C([H])=O)C([H])([H])[C@@]1(O[C@@]2([H])[C@@]([H])(O1)[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO8/c18-6-11-9-4-16(8-20)24-14(15(25-16)12(21)7-19)10(9)5-17(11)3-1-2-13(22)23/h5-6,12,14-15,19-21H,1-4,7-8H2,(H,22,23)/t12-,14-,15+,16+/m1/s1

> <INCHI_KEY>
LXADGGJDOWKFNH-OJLVUWQFSA-N

> <FORMULA>
C16H21NO8

> <MOLECULAR_WEIGHT>
355.343

> <EXACT_MASS>
355.12671664

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8051502456846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,8S,10S)-10-[(1R)-1,2-dihydroxyethyl]-5-formyl-8-(hydroxymethyl)-9,11-dioxa-4-azatricyclo[6.2.1.0^{2,6}]undeca-2,5-dien-4-yl]butanoic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.9493897483333338

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.12285677874711

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8143540700458187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974739507577623

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
84.50829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,8S,10S)-10-[(1R)-1,2-dihydroxyethyl]-5-formyl-8-(hydroxymethyl)-9,11-dioxa-4-azatricyclo[6.2.1.0^{2,6}]undeca-2,5-dien-4-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.7928    2.2887   -0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.1922   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.9515   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    0.8077   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.5788   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.2563   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.3280   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.7044    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.0342    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    0.1503    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.5268    2.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.6521    2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.5184    3.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.0324   -0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1180   -0.0354    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.0737   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2227    2.0186   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    1.3062   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.8182   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.5125   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.9186   -1.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0789   -1.4935   -2.9423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8523   -1.3308   -4.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -2.9836   -2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -3.7099   -2.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    3.1092   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.3140   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -1.5958   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756    0.0650   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -1.4049    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -1.8615    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.0279    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.0920    3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -0.1321    3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.0119    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    2.8011   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.4825    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    0.4762    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.4895   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    2.4018    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.3319   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.9319   -3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -0.4025   -4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -3.3724   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -3.1883   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -3.4797   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0
  9 10  1  0
  6  5  2  0
 10 11  1  0
  5 14  1  0
 11 12  2  0
  4  3  2  0
 11 13  1  0
 19 16  1  0
  3  2  1  0
  3  7  1  0
  2  1  2  0
 14 21  1  0
  2 26  1  0
 16 17  1  1
 16 20  1  0
 17 18  1  0
 21 20  1  0
 21 22  1  0
  5  4  1  0
 22 24  1  0
  7  8  1  0
 24 25  1  0
  7  6  1  0
 22 23  1  0
  8  9  1  0
 16 15  1  0
 14 15  1  0
  6 27  1  0
 19 39  1  0
 19 40  1  0
 14 35  1  1
 21 41  1  1
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 22 42  1  6
 24 44  1  0
 24 45  1  0
 25 46  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       2.793   2.289  -0.225  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.569   2.192  -0.258  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.819   0.952  -0.251  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.557   0.808  -0.347  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.873  -0.579  -0.286  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.310  -1.256  -0.135  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.331  -0.328  -0.098  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.722  -0.704   0.098  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.091  -1.034   1.548  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.025   0.150   2.514  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.629   0.527   2.932  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.157   1.652   2.932  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.910  -0.518   3.381  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.303  -1.032  -0.378  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.118  -0.035   0.291  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.033   1.074  -0.648  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.223   2.019  -0.422  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.465   1.306  -0.480  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.670   1.818  -0.460  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.081   0.513  -1.983  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.893  -0.919  -1.781  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.079  -1.494  -2.942  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.852  -1.331  -4.150  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.779  -2.984  -2.788  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.997  -3.710  -2.629  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.957   3.109  -0.304  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.519  -2.314  -0.030  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.886  -1.596  -0.522  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.376   0.065  -0.316  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.124  -1.405   1.545  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.470  -1.861   1.910  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.510   1.028   2.074  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.575  -0.092   3.431  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.034  -0.132   3.591  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.455  -2.012   0.083  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.256   2.801  -1.186  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.169   2.482   0.568  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.318   0.476   0.013  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.480   2.490  -1.305  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.687   2.402   0.468  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.910  -1.332  -1.790  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.151  -0.932  -3.095  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.161  -0.403  -4.139  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.280  -3.372  -3.681  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.145  -3.188  -1.922  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.532  -3.480  -3.416  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1   26                                                  
CONECT    3    4    2    7                                                  
CONECT    4   19    3    5                                                  
CONECT    5    6   14    4                                                  
CONECT    6    5    7   27                                                  
CONECT    7    3    8    6                                                  
CONECT    8    7    9   28   29                                             
CONECT    9   10    8   30   31                                             
CONECT   10    9   11   32   33                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   34                                                       
CONECT   14    5   21   15   35                                             
CONECT   15   16   14                                                       
CONECT   16   19   17   20   15                                             
CONECT   17   16   18   36   37                                             
CONECT   18   17   38                                                       
CONECT   19    4   16   39   40                                             
CONECT   20   16   21                                                       
CONECT   21   14   20   22   41                                             
CONECT   22   21   24   23   42                                             
CONECT   23   22   43                                                       
CONECT   24   22   25   44   45                                             
CONECT   25   24   46                                                       
CONECT   26    2                                                            
CONECT   27    6                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    2.7928    2.2887   -0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.1922   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    0.9515   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572    0.8077   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -0.5788   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.2563   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.3280   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -0.7044    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.0342    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    0.1503    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    0.5268    2.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.6521    2.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.5184    3.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.0324   -0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1180   -0.0354    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.0737   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2227    2.0186   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    1.3062   -0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.8182   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.5125   -1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.9186   -1.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0789   -1.4935   -2.9423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8523   -1.3308   -4.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -2.9836   -2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967   -3.7099   -2.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    3.1092   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -2.3140   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -1.5958   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756    0.0650   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -1.4049    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   -1.8615    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.0279    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.0920    3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -0.1321    3.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548   -2.0119    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    2.8011   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692    2.4825    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    0.4762    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    2.4895   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    2.4018    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -1.3319   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.9319   -3.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613   -0.4025   -4.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -3.3724   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -3.1883   -1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -3.4797   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0
  9 10  1  0
  6  5  2  0
 10 11  1  0
  5 14  1  0
 11 12  2  0
  4  3  2  0
 11 13  1  0
 19 16  1  0
  3  2  1  0
  3  7  1  0
  2  1  2  0
 14 21  1  0
  2 26  1  0
 16 17  1  1
 16 20  1  0
 17 18  1  0
 21 20  1  0
 21 22  1  0
  5  4  1  0
 22 24  1  0
  7  8  1  0
 24 25  1  0
  7  6  1  0
 22 23  1  0
  8  9  1  0
 16 15  1  0
 14 15  1  0
  6 27  1  0
 19 39  1  0
 19 40  1  0
 14 35  1  1
 21 41  1  1
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 22 42  1  6
 24 44  1  0
 24 45  1  0
 25 46  1  0
 23 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₁NO₈

Average Mass

355.3430 Da

Monoisotopic Mass

355.12672 Da

IUPAC Name

4-[(1R,8S,10S)-10-[(1R)-1,2-dihydroxyethyl]-5-formyl-8-(hydroxymethyl)-9,11-dioxa-4-azatricyclo[6.2.1.0^{2,6}]undeca-2,5-dien-4-yl]butanoic acid

Traditional Name

4-[(1R,8S,10S)-10-[(1R)-1,2-dihydroxyethyl]-5-formyl-8-(hydroxymethyl)-9,11-dioxa-4-azatricyclo[6.2.1.0^{2,6}]undeca-2,5-dien-4-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])N1C([H])=C2C(=C1C([H])=O)C([H])([H])[C@@]1(O[C@@]2([H])[C@@]([H])(O1)[C@]([H])(O[H])C([H])([H])O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C16H21NO8/c18-6-11-9-4-16(8-20)24-14(15(25-16)12(21)7-19)10(9)5-17(11)3-1-2-13(22)23/h5-6,12,14-15,19-21H,1-4,7-8H2,(H,22,23)/t12-,14-,15+,16+/m1/s1

InChI Key

LXADGGJDOWKFNH-OJLVUWQFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ranunculus ternatus	JEOL database	Zhan, Z., et al, Org. Lett. 15, 1970 (2013)

Chemical Taxonomy

Classification

Not classified

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	-1	ALOGPS
logP	-0.95	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.51 m³·mol⁻¹	ChemAxon
Polarizability	33.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhan, Z., et al. (2013). Zhan, Z., et al, Org. Lett. 15, 1970 (2013). Org. Lett..

Showing NP-Card for ternatusine A (NP0042244)

MOL for NP0042244 (ternatusine A)

3D MOL for NP0042244 (ternatusine A)

3D SDF for NP0042244 (ternatusine A)

3D-SDF for NP0042244 (ternatusine A)

PDB for NP0042244 (ternatusine A)

3D PDB for NP0042244 (ternatusine A)

SMILES for NP0042244 (ternatusine A)

INCHI for NP0042244 (ternatusine A)

Structure for NP0042244 (ternatusine A)

3D Structure for NP0042244 (ternatusine A)