NP-MRD: Showing NP-Card for Toxiferine I (NP0050912)

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Record Information

Version

2.0

Created at

2022-04-27 22:22:52 UTC

Updated at

2022-04-27 22:22:52 UTC

NP-MRD ID

NP0050912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toxiferine I

Description

Toxiferine I is found in Strychnos froesii and Strychnos toxifera .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200222D          

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  2 46  1  0  0  0  0
M  CHG  2  18   1  34   1
M  END

     RDKit          3D

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M  CHG  2   2   1  21   1
M  END


  Mrv1652304282200222D          

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    0.4024    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    2.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    3.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    4.0373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2763    3.5094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4499    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    4.7288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8129    4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    4.7542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8259    5.5147    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    2.6673    5.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    4.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    5.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    5.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    6.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    0.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0439    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    0.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9648    0.1364    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -1.8069    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    3.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862    2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12  8  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  1  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  9 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  1 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 42  1  1  0  0  0
  3 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
M  CHG  2  18   1  34   1
M  END
> <DATABASE_ID>
NP0050912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](\C(C2)=C/CO)C1=CN2[C@H]5C(=CN([C@H]31)C1=C4C=CC=C1)[C@H]1C[C@H]3[C@@]5(CC[N@@+]3(C)C\C1=C\CO)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21?,30-22?/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1

> <INCHI_KEY>
IIYHWTVUYIYKKG-PEJNILGASA-N

> <FORMULA>
C40H46N4O2

> <MOLECULAR_WEIGHT>
614.833

> <EXACT_MASS>
614.360979577

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.76141625231155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,11S,13S,14S,17S,27S,28E,30S,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-8,14,24,30-tetraazaundecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaene-14,30-diium

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-5.732129934943491

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.900825116850147

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.298765125522188

> <JCHEM_PKA_STRONGEST_BASIC>
1.521479105972492

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
208.31519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,11S,13S,14S,17S,27S,28E,30S,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-8,14,24,30-tetraazaundecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaene-14,30-diium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.112   3.012   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.318   4.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.826   5.575   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.271   5.478   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.793   4.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.751   3.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.183   3.739   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.859   5.075   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.413   4.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.909   6.429   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.705   7.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.383   6.551   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.840   7.229   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.593   6.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.370   8.827   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.517   8.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.005   8.875   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.408  10.294   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0       4.979   9.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.149   8.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.056  11.196   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.576  10.481   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.676  11.378   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.079  10.743   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.330  11.641   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.017  11.709   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.420   6.729   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.434   5.571   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.939   4.112   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.428   3.813   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.229   1.735   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.082   1.747   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.405   1.676   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -1.801   0.255   0.000  0.00  0.00           N+1
HETATM   35  C   UNK     0      -3.373   0.605   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.552   2.177   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.444  -0.641   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.032   0.081   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.288  -0.810   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.688  -0.168   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.832   1.365   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.402  -1.163   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.844   6.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.354   6.426   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.846   4.967   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.828   3.811   0.000  0.00  0.00           C+0
CONECT    1    2    5   33   36                                             
CONECT    2    1    3   46                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   17   20                                             
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    4                                                       
CONECT   15   13   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19   21   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   11                                                       
CONECT   21   18   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   18                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    9                                                       
CONECT   31    6   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32    1   34                                                  
CONECT   34   33   35   37   42                                             
CONECT   35   34   36                                                       
CONECT   36   35    1                                                       
CONECT   37   34   38                                                       
CONECT   38   37   31   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   34                                                            
CONECT   43    3   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₄O₂

Average Mass

614.8330 Da

Monoisotopic Mass

614.36098 Da

IUPAC Name

(1S,11S,13S,14S,17S,27S,28E,30S,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-8,14,24,30-tetraazaundecacyclo[25.5.2.2^{11,14}.1^{1,8}.1^{10,17}.0^{2,7}.0^{13,17}.0^{18,23}.0^{30,33}.0^{24,35}.0^{26,38}]octatriaconta-2(7),3,5,9,18(23),19,21,25-octaene-14,30-diium

Traditional Name

CAS Registry Number

Not Available

SMILES

C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](\C(C2)=C/CO)C1=CN2[C@H]5C(=CN([C@H]31)C1=C4C=CC=C1)[C@H]1C[C@H]3[C@@]5(CC[N@@+]3(C)C\C1=C\CO)C1=C2C=CC=C1

InChI Identifier

InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21?,30-22?/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1

InChI Key

IIYHWTVUYIYKKG-PEJNILGASA-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	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	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	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	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	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	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	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	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	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
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
Strychnos froesii	Plant	KNApSAcK
Strychnos toxifera	Plant	KNApSAcK

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	1.11	ALOGPS
logP	-5.7	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.94 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	208.32 m³·mol⁻¹	ChemAxon
Polarizability	70.76 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Toxiferine I (NP0050912)

MOL for NP0050912 (Toxiferine I)

3D MOL for NP0050912 (Toxiferine I)

3D SDF for NP0050912 (Toxiferine I)

3D-SDF for NP0050912 (Toxiferine I)

PDB for NP0050912 (Toxiferine I)

3D PDB for NP0050912 (Toxiferine I)

SMILES for NP0050912 (Toxiferine I)

INCHI for NP0050912 (Toxiferine I)

Structure for NP0050912 (Toxiferine I)

3D Structure for NP0050912 (Toxiferine I)