NP-MRD: Showing NP-Card for Laevisine A (NP0070023)

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Record Information

Version

2.0

Created at

2022-04-28 15:18:28 UTC

Updated at

2022-04-28 15:18:28 UTC

NP-MRD ID

NP0070023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Laevisine A

Description

Laevisine A is found in Maytenus laevis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217182D          

 60 64  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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   -2.8849   -2.5764   -4.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5686   -3.0070   -3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0824   -1.4481    3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 53103  1  0
 53104  1  0
 56105  1  0
 56106  1  0
 56107  1  0
 59108  1  0
 59109  1  0
 59110  1  0
 60111  1  0
M  END


  Mrv1652304282217182D          

 60 64  0  0  1  0            999 V2000
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    0.8776   -5.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -3.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -3.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -4.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -4.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -4.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -5.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -6.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -6.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162   -3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7581   -0.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
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  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 33 37  1  1  0  0  0
  3 37  1  0  0  0  0
 22 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 21 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 20 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 15 54  1  1  0  0  0
 14 55  1  6  0  0  0
  3 56  1  1  0  0  0
  1 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2OC(=O)[C@H](C)[C@@H](C)C3=NC=CC=C3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H51NO18/c1-12-18(2)35(48)59-34-30(55-23(7)45)32-39(11,51)41-31(56-24(8)46)27(29(54-22(6)44)33(57-25(9)47)40(34,41)17-52-21(5)43)38(10,60-41)16-53-37(50)26-14-13-15-42-28(26)19(3)20(4)36(49)58-32/h12-15,19-20,27,29-34,51H,16-17H2,1-11H3/b18-12+/t19-,20-,27-,29-,30-,31?,32-,33-,34+,38+,39+,40-,41+/m1/s1

> <INCHI_KEY>
HNFOZXOCLKEAOY-HYRUHNDASA-N

> <FORMULA>
C41H51NO18

> <MOLECULAR_WEIGHT>
845.848

> <EXACT_MASS>
845.310613806

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.96009475973325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,13R,14R,17R,18S,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-19-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.5288329193333337

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73527589969492

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118354073284706

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999991

> <JCHEM_REFRACTIVITY>
197.47490000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,13R,14R,17R,18S,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-19-yl (2E)-2-methylbut-2-enoate

> <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       3.212  -2.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.964  -1.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.575  -1.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.381   0.145   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.952   0.132   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.180  -0.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.985   0.587   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.049  -2.156   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.212  -1.146   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.668  -1.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.960  -3.161   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.797  -4.170   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.342  -3.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.019  -5.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.108  -6.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.778  -7.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.140  -8.920   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.215  -7.497   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.952  -6.541   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.404  -6.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.409  -5.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.931  -4.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.827  -2.919   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.383  -1.428   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.974   0.371   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.118   2.116   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.042   3.247   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.871   3.501   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.135  -2.655   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.641  -1.386   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.308  -1.421   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.230   0.099   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.557  -3.798   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.468  -5.071   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.824  -4.206   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.965  -5.577   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.937  -2.838   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.502  -5.205   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.761  -6.918   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.850  -8.139   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.522  -7.797   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.638  -9.906   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.453  -6.344   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.861  -7.384   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.205  -8.976   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.514  -7.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.721  -8.397   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.168  -7.870   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.779  -6.323   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.686  -8.728   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.340 -10.365   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.235 -11.678   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.984 -11.993   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.072  -7.881   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.297  -6.291   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.847   0.269   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.649  -2.588   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.108  -1.758   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.415  -1.422   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.148  -0.180   0.000  0.00  0.00           C+0
CONECT    1    2   33   57                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4   37   56                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   55                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21   23   33   38                                             
CONECT   23   22   24   29                                                  
CONECT   24   23    2   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   22    1   34   37                                             
CONECT   34   33   19   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33    3                                                       
CONECT   38   22   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   21   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   20   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   15                                                            
CONECT   55   14                                                            
CONECT   56    3                                                            
CONECT   57    1   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₁NO₁₈

Average Mass

845.8480 Da

Monoisotopic Mass

845.31061 Da

IUPAC Name

(1S,3R,13R,14R,17R,18S,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-19-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2OC(=O)[C@H](C)[C@@H](C)C3=NC=CC=C3C(=O)OC[C@]3(C)O[C@@]4([C@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]14COC(C)=O)[C@@]2(C)O

InChI Identifier

InChI=1S/C41H51NO18/c1-12-18(2)35(48)59-34-30(55-23(7)45)32-39(11,51)41-31(56-24(8)46)27(29(54-22(6)44)33(57-25(9)47)40(34,41)17-52-21(5)43)38(10,60-41)16-53-37(50)26-14-13-15-42-28(26)19(3)20(4)36(49)58-32/h12-15,19-20,27,29-34,51H,16-17H2,1-11H3/b18-12+/t19-,20-,27-,29-,30-,31?,32-,33-,34+,38+,39+,40-,41+/m1/s1

InChI Key

HNFOZXOCLKEAOY-HYRUHNDASA-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
Maytenus laevis	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	2.67	ALOGPS
logP	1.53	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	197.47 m³·mol⁻¹	ChemAxon
Polarizability	82.96 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for Laevisine A (NP0070023)

MOL for NP0070023 (Laevisine A)

3D MOL for NP0070023 (Laevisine A)

3D SDF for NP0070023 (Laevisine A)

3D-SDF for NP0070023 (Laevisine A)

PDB for NP0070023 (Laevisine A)

3D PDB for NP0070023 (Laevisine A)

SMILES for NP0070023 (Laevisine A)

INCHI for NP0070023 (Laevisine A)

Structure for NP0070023 (Laevisine A)

3D Structure for NP0070023 (Laevisine A)