NP-MRD: Showing NP-Card for n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid (NP0328567)

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Record Information

Version

2.0

Created at

2022-09-12 12:09:22 UTC

Updated at

2022-09-12 12:09:22 UTC

NP-MRD ID

NP0328567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007382D          

 63 68  0  0  0  0            999 V2000
   13.8116  -14.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8243  -15.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5322  -14.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059  -14.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5404  -16.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141  -16.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923  -14.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2541  -15.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5393  -16.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3912  -15.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9700  -16.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6775  -16.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8047  -12.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791  -16.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6760  -15.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5148  -11.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0816  -11.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2691  -17.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6945  -17.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3919  -16.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6668  -14.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5020  -11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0723  -11.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2749  -18.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7039  -18.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1056  -15.6252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7825  -10.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9944  -18.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7728   -9.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0444   -9.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2503  -14.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245  -13.5919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8101  -13.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371  -13.1761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2333  -12.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9534  -13.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6659  -13.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9573  -14.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0784  -11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4110  -12.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4909  -13.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7458  -12.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9758  -13.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8241  -16.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0977  -14.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5345  -15.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8320  -16.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1216  -17.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1296  -18.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4033  -16.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4152  -18.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4152  -19.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1296  -19.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8438  -19.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8438  -18.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5585  -18.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2528  -16.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5265  -14.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9436  -13.8904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6013  -14.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569  -13.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1819  -13.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4738   -9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  6  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  2  0  0  0  0
  7 10  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 29 30  1  0  0  0  0
  3 31  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 13  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  6  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 39 42  1  0  0  0  0
 40 37  1  0  0  0  0
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 41 43  1  0  0  0  0
 26 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 44 47  1  1  0  0  0
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 48 50  2  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
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 49 51  1  0  0  0  0
 49 55  2  0  0  0  0
 55 56  1  0  0  0  0
 46 57  2  0  0  0  0
 46 58  1  0  0  0  0
 43 59  1  0  0  0  0
 59 58  1  0  0  0  0
 43 60  2  0  0  0  0
 59 61  1  1  0  0  0
 61 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
    2.6418   -4.1570    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -3.6730    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -3.1452   -0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7241   -2.7067   -1.8203 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -1.6825   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -1.5902   -3.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.6972   -0.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4515   -0.7929   -0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5622   -0.8842    2.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6231    1.6824   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2572    4.5775   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    3.1663    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7834    3.1887   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    3.3329    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7876   -0.2088   -1.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1934   -3.8214   -0.3336 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4983   -5.7962    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -4.6612   -0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309272007382D          

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 29 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1

> <INCHI_KEY>
YGXCETJZBDTKRY-DZCVGBHJSA-N

> <FORMULA>
C45H54N8O10

> <MOLECULAR_WEIGHT>
866.973

> <EXACT_MASS>
866.396289971

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
88.26869786531961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9611943643333327

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.423681867461251

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.532481777114972

> <JCHEM_PKA_STRONGEST_BASIC>
4.913422097759875

> <JCHEM_POLAR_SURFACE_AREA>
227.95999999999998

> <JCHEM_REFRACTIVITY>
227.6658000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  N   UNK     0      25.782 -27.705   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      25.805 -29.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.127 -26.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.464 -26.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.142 -30.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.480 -30.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.132 -27.723   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      28.474 -29.232   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      27.140 -31.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.130 -29.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.811 -29.979   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.798 -30.035   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.769 -23.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.828 -31.525   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.128 -29.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.094 -22.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.419 -22.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.502 -32.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.163 -32.278   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      32.465 -29.953   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.111 -27.660   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.070 -20.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.402 -20.791   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.513 -33.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.181 -33.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.797 -29.167   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.727 -20.006   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.856 -34.611   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      25.709 -18.446   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      24.350 -17.683   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.467 -27.669   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      27.112 -25.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.779 -24.602   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      28.443 -24.595   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      28.435 -23.056   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.780 -25.359   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.110 -24.583   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.787 -26.899   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      31.880 -22.213   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.634 -23.119   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      32.650 -24.583   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      33.125 -23.119   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.555 -25.829   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.138 -29.924   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.782 -27.627   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.464 -29.141   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      35.153 -31.464   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      33.827 -32.247   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.842 -33.786   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      32.486 -31.489   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      32.508 -34.556   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      32.508 -36.096   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.842 -36.866   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.175 -36.096   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.175 -34.556   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      36.509 -33.787   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      37.805 -29.898   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      36.449 -27.601   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      35.361 -25.929   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      32.856 -27.201   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      36.133 -24.596   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      37.673 -24.598   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.018 -17.670   0.000  0.00  0.00           C+0
CONECT    1    4    2    3                                                  
CONECT    2    5    6    1                                                  
CONECT    3    1   31   32                                                  
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    2   10                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    5                                                            
CONECT   10    6   12    7                                                  
CONECT   11    8   14   15                                                  
CONECT   12   10                                                            
CONECT   13   16   17   33                                                  
CONECT   14   11   18   19                                                  
CONECT   15   11   20   21                                                  
CONECT   16   13   22                                                       
CONECT   17   13   23                                                       
CONECT   18   14   24                                                       
CONECT   19   14   25                                                       
CONECT   20   15   26                                                       
CONECT   21   15                                                            
CONECT   22   16   27                                                       
CONECT   23   17   27                                                       
CONECT   24   18   28                                                       
CONECT   25   19   28                                                       
CONECT   26   20   44   45                                                  
CONECT   27   22   23   29                                                  
CONECT   28   24   25                                                       
CONECT   29   27   30   63                                                  
CONECT   30   29                                                            
CONECT   31    3                                                            
CONECT   32    3   33   34                                                  
CONECT   33   32   13                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   40   41                                                  
CONECT   38   36                                                            
CONECT   39   40   42                                                       
CONECT   40   39   37                                                       
CONECT   41   42   37   43                                                  
CONECT   42   41   39                                                       
CONECT   43   41   59   60                                                  
CONECT   44   26   46   47                                                  
CONECT   45   26                                                            
CONECT   46   44   57   58                                                  
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   51   55                                                  
CONECT   50   48                                                            
CONECT   51   52   49                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   49   56                                                  
CONECT   56   55                                                            
CONECT   57   46                                                            
CONECT   58   46   59                                                       
CONECT   59   43   58   61                                                  
CONECT   60   43                                                            
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

View in JSmol

Synonyms

Value	Source
4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]virginiamycin S1	ChEBI
Antibiotic pa 114b	ChEBI
Antibiotic pa 114b1	ChEBI
Mikamycin b	ChEBI
NSC 92554	ChEBI
Ostreogrycin b	ChEBI
Streptogramin b	ChEBI
Vernamycin b alpha	ChEBI
Pristinamycin	ChEMBL
Vernamycin b a	Generator
Vernamycin b α	Generator
4-(4-(Dimethylamino)-N-methyl-L-phenylalanine)virginiamycin S1	MeSH
Osteogrycin b	MeSH
Synergistin b	MeSH
Vernamycin balpha	MeSH
PIA	PhytoBank
Mikamycin IA	PhytoBank
Vernamycin Bα	PhytoBank

Chemical Formula

C₄₅H₅₄N₈O₁₀

Average Mass

866.9730 Da

Monoisotopic Mass

866.39629 Da

IUPAC Name

N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1

InChI Key

YGXCETJZBDTKRY-DZCVGBHJSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	2.58	ALOGPS
logP	1.96	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	4.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	227.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	227.67 m³·mol⁻¹	ChemAxon
Polarizability	88.27 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018680

Chemspider ID

9311783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pristinamycin_IA

METLIN ID

Not Available

PubChem Compound

11136668

PDB ID

Not Available

ChEBI ID

8417

Good Scents ID

Not Available

References

General References

Tenson T, Lovmar M, Ehrenberg M: The mechanism of action of macrolides, lincosamides and streptogramin B reveals the nascent peptide exit path in the ribosome. J Mol Biol. 2003 Jul 25;330(5):1005-14. doi: 10.1016/s0022-2836(03)00662-4. [PubMed:12860123 ]
Liu M, Douthwaite S: Activity of the ketolide telithromycin is refractory to Erm monomethylation of bacterial rRNA. Antimicrob Agents Chemother. 2002 Jun;46(6):1629-33. doi: 10.1128/AAC.46.6.1629-1633.2002. [PubMed:12019067 ]
Eady EA, Coates P, Ross JI, Ratyal AH, Cove JH: Antibiotic resistance patterns of aerobic coryneforms and furazolidone-resistant Gram-positive cocci from the skin surface of the human axilla and fourth toe cleft. J Antimicrob Chemother. 2000 Aug;46(2):205-13. doi: 10.1093/jac/46.2.205. [PubMed:10933642 ]
Khosla R, Verma DD, Kapur A, Aruna RV, Khanna N: Streptogramins: a new class of antibiotics. Indian J Med Sci. 1999 Mar;53(3):111-9. [PubMed:10798011 ]
Kirillov SV, Porse BT, Garrett RA: Peptidyl transferase antibiotics perturb the relative positioning of the 3'-terminal adenosine of P/P'-site-bound tRNA and 23S rRNA in the ribosome. RNA. 1999 Aug;5(8):1003-13. doi: 10.1017/s1355838299990568. [PubMed:10445875 ]
LOTUS database [Link]

Showing NP-Card for n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid (NP0328567)

MOL for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

3D MOL for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

3D SDF for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

3D-SDF for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

PDB for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

3D PDB for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

SMILES for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

INCHI for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

Structure for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)

3D Structure for NP0328567 (n-[(3s,6s,12r,15s,16r,19s,22s)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-14,21-dihydroxy-4,16-dimethyl-2,5,11,18,24-pentaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosa-13,20-dien-15-yl]-3-hydroxypyridine-2-carboximidic acid)