NP-MRD: Showing NP-Card for Cytotrienin A (NP0061458)

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Record Information

Version

2.0

Created at

2022-04-28 06:14:45 UTC

Updated at

2022-04-28 06:14:45 UTC

NP-MRD ID

NP0061458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytotrienin A

Description

Cytotrienin A is found in Streptomyces sp.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208142D          

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M  END

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M  END


  Mrv1652304282208142D          

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    0.1301    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501    3.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    3.3311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2254    2.9998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.4606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2875    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -2.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6377   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -1.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -2.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    2.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    3.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    2.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903    3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2033    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7935    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853    3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    4.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    0.5805    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 13 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 41  1  0  0  0  0
 12 42  1  6  0  0  0
 11 43  1  1  0  0  0
 10 44  1  0  0  0  0
  6 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
  4 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC(=O)NC2=CC(O)=CC(CC\C=C(C)/[C@@H](O)[C@H](C)[C@@H](C\C=C/C=C\C=C/1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21-22,25,29,31,33,40,42-43H,7-9,12,15-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4-,11-6-,17-10-,24-13-/t25-,29+,31-,33-/m1/s1

> <INCHI_KEY>
HNVKTRONBDHSPT-BDZXKZEASA-N

> <FORMULA>
C37H48N2O8

> <MOLECULAR_WEIGHT>
648.797

> <EXACT_MASS>
648.341066514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.62009879009676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6E,8E,10Z,13R,14S,15S,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl 1-(cyclohex-1-ene-1-amido)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
5.279790794333332

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.189284059778092

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.35926375569923

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17793611186767755

> <JCHEM_POLAR_SURFACE_AREA>
154.42

> <JCHEM_REFRACTIVITY>
186.26470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6E,8E,10Z,13R,14S,15S,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl 1-(cyclohex-1-ene-1-amido)cyclopropane-1-carboxylate

> <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  N   UNK     0       0.752  -1.511   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.139  -0.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.677  -0.159   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.499   1.144   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.782   2.507   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.243   2.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.980   4.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.070   5.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.433   6.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.947   6.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.477   6.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.887   5.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.053   4.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.870   3.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.266   1.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.206   0.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.695  -1.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.778  -2.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.537  -3.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.083  -3.848   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.544  -3.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.057  -3.502   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.755  -2.680   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.748  -3.846   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.369  -5.433   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.956  -6.046   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.222   5.596   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.675   5.085   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.958   3.571   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.844   6.087   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.034   5.110   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.475   5.652   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.726   7.171   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.666   4.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.107   5.217   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.297   4.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.046   2.721   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.605   2.178   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.414   3.156   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.059   7.412   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.599   7.429   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.709   6.902   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.878   7.705   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.892   7.932   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.579   1.264   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.117   1.324   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.038   1.084   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   42                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22    1   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25                                                            
CONECT   27   13   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40   41                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41                                                       
CONECT   41   40   30                                                       
CONECT   42   12                                                            
CONECT   43   11                                                            
CONECT   44   10                                                            
CONECT   45    6    2   46                                                  
CONECT   46   45                                                            
CONECT   47    4                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈N₂O₈

Average Mass

648.7970 Da

Monoisotopic Mass

648.34107 Da

IUPAC Name

(5R,6E,8E,10Z,13R,14S,15S,16E)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl 1-(cyclohex-1-ene-1-amido)cyclopropane-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC(=O)NC2=CC(O)=CC(CC\C=C(C)/[C@@H](O)[C@H](C)[C@@H](C\C=C/C=C\C=C/1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)=C2O

InChI Identifier

InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21-22,25,29,31,33,40,42-43H,7-9,12,15-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4-,11-6-,17-10-,24-13-/t25-,29+,31-,33-/m1/s1

InChI Key

HNVKTRONBDHSPT-BDZXKZEASA-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
Streptomyces sp.	Bacteria	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	5.07	ALOGPS
logP	5.28	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	186.26 m³·mol⁻¹	ChemAxon
Polarizability	69.62 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

Not Available

References

General References

Not Available

Showing NP-Card for Cytotrienin A (NP0061458)

MOL for NP0061458 (Cytotrienin A)

3D MOL for NP0061458 (Cytotrienin A)

3D SDF for NP0061458 (Cytotrienin A)

3D-SDF for NP0061458 (Cytotrienin A)

PDB for NP0061458 (Cytotrienin A)

3D PDB for NP0061458 (Cytotrienin A)

SMILES for NP0061458 (Cytotrienin A)

INCHI for NP0061458 (Cytotrienin A)

Structure for NP0061458 (Cytotrienin A)

3D Structure for NP0061458 (Cytotrienin A)