NP-MRD: Showing NP-Card for Amycomycin (NP0139642)

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Record Information

Version

2.0

Created at

2022-06-29 20:03:48 UTC

Updated at

2022-06-29 20:03:48 UTC

NP-MRD ID

NP0139642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amycomycin

Description

Amycomycin was first documented in 2012 (PMID: 23131338). Based on a literature review very few articles have been published on Amycomycin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306292222032D          

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M  END


  Mrv1652306292222032D          

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    1.6385   31.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   32.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   30.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   29.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   29.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   29.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 59 63  1  0  0  0  0
 56 64  1  0  0  0  0
 51 65  1  0  0  0  0
 49 66  1  0  0  0  0
 44 67  1  0  0  0  0
 42 68  1  0  0  0  0
 40 69  1  0  0  0  0
 39 70  1  0  0  0  0
 37 71  1  0  0  0  0
 31 72  1  0  0  0  0
 30 73  1  0  0  0  0
 27 74  1  0  0  0  0
 23 75  1  0  0  0  0
 20 76  1  0  0  0  0
 15 77  1  0  0  0  0
 13 78  1  0  0  0  0
 10 79  1  0  0  0  0
  9 80  1  0  0  0  0
  8 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
  5 83  1  0  0  0  0
 83 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C1/N(C)C(=O)\C(=C(\O)/C(/C)=C/CC(O)CC(O)CCC(C)C(O)C(C)C(O)CCCC(O)C(C)C(O)C(\C)=C\C(C)C(=O)C(\C)=C\C(O)C(O)CC(O)CC(O)C(C)CCC(O)CC(O)CCC(C)C(O)C(C)C(O)C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C65H115NO18/c1-34(2)27-51-64(83)57(65(84)66(51)15)63(82)39(8)22-26-49(70)31-47(68)24-20-37(6)60(79)43(12)52(72)17-16-18-53(73)44(13)62(81)41(10)28-40(9)59(78)42(11)29-55(75)56(76)33-50(71)32-54(74)36(5)19-23-46(67)30-48(69)25-21-38(7)61(80)45(14)58(77)35(3)4/h22,27-29,34-38,40,43-50,52-56,58,60-62,67-77,79-82H,16-21,23-26,30-33H2,1-15H3/b39-22+,41-28+,42-29+,51-27-,63-57+

> <INCHI_KEY>
VNFAKMBHDHVYLZ-HSTNYJNZSA-N

> <FORMULA>
C65H115NO18

> <MOLECULAR_WEIGHT>
1198.624

> <EXACT_MASS>
1197.811415867

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
139.3624663096544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5Z)-1-methyl-5-(2-methylpropylidene)-3-[(2E,20E,24E)-1,5,7,11,13,17,19,26,27,29,31,35,37,41,43-pentadecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxopentatetraconta-2,20,24-trien-1-ylidene]pyrrolidine-2,4-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.3844983133333324

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.412605099139018

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.529352045845702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8567937654240607

> <JCHEM_POLAR_SURFACE_AREA>
357.90000000000003

> <JCHEM_REFRACTIVITY>
332.1689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z)-1-methyl-5-(2-methylpropylidene)-3-[(2E,20E,24E)-1,5,7,11,13,17,19,26,27,29,31,35,37,41,43-pentadecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxopentatetraconta-2,20,24-trien-1-ylidene]pyrrolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -7.348  56.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.816  55.989   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.190  54.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.911  57.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.380  57.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.349  58.218   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.669  59.725   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.942  57.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.391  58.362   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.725  57.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.725  56.052   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.059  55.282   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.059  53.742   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.392  52.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.392  51.432   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.726  50.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.726  49.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.060  48.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.393  49.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.060  46.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.393  46.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.727  46.812   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.393  44.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.727  43.732   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.727  42.192   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.061  41.422   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.061  39.882   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.394  39.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.728  39.882   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.394  37.572   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.728  36.802   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.728  35.262   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.062  34.492   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.395  35.262   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.062  32.952   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.728  32.182   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.395  32.182   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.395  30.642   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.729  29.872   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.063  30.642   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.396  29.872   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.730  30.642   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.064  29.872   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.397  30.642   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.731  29.872   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.731  28.332   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.065  30.642   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.399  29.872   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.732  30.642   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.066  29.872   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.400  30.642   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.733  29.872   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.067  30.642   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.401  29.872   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      36.401  28.332   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      37.734  30.642   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      39.068  29.872   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      39.068  28.332   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      40.402  30.642   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      41.735  29.872   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      43.069  30.642   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      41.735  28.332   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      40.402  32.182   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      37.734  32.182   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      32.400  32.182   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      29.732  32.182   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      24.397  32.182   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      21.730  32.182   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      19.063  32.182   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      17.729  28.332   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      17.729  32.952   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.062  37.572   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      11.061  36.802   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       9.727  39.112   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.060  43.732   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       5.726  46.042   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       3.059  50.662   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.725  52.972   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       3.059  58.362   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       0.391  59.902   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -1.103  56.060   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       0.041  55.030   0.000  0.00  0.00           O+0
HETATM   83  N   UNK     0      -2.610  55.740   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0      -3.236  54.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   83                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   81                                                  
CONECT    9    8   10   80                                                  
CONECT   10    9   11   79                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   78                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   77                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   76                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   75                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   74                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   73                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   71                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   70                                                  
CONECT   40   39   41   69                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   68                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   67                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   66                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   65                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   64                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   59                                                            
CONECT   64   56                                                            
CONECT   65   51                                                            
CONECT   66   49                                                            
CONECT   67   44                                                            
CONECT   68   42                                                            
CONECT   69   40                                                            
CONECT   70   39                                                            
CONECT   71   37                                                            
CONECT   72   31                                                            
CONECT   73   30                                                            
CONECT   74   27                                                            
CONECT   75   23                                                            
CONECT   76   20                                                            
CONECT   77   15                                                            
CONECT   78   13                                                            
CONECT   79   10                                                            
CONECT   80    9                                                            
CONECT   81    8   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81    5   84                                                  
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₅H₁₁₅NO₁₈

Average Mass

1198.6240 Da

Monoisotopic Mass

1197.81142 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)\C=C1/N(C)C(=O)\C(=C(\O)/C(/C)=C/CC(O)CC(O)CCC(C)C(O)C(C)C(O)CCCC(O)C(C)C(O)C(\C)=C\C(C)C(=O)C(\C)=C\C(O)C(O)CC(O)CC(O)C(C)CCC(O)CC(O)CCC(C)C(O)C(C)C(O)C(C)C)C1=O

InChI Identifier

InChI=1S/C65H115NO18/c1-34(2)27-51-64(83)57(65(84)66(51)15)63(82)39(8)22-26-49(70)31-47(68)24-20-37(6)60(79)43(12)52(72)17-16-18-53(73)44(13)62(81)41(10)28-40(9)59(78)42(11)29-55(75)56(76)33-50(71)32-54(74)36(5)19-23-46(67)30-48(69)25-21-38(7)61(80)45(14)58(77)35(3)4/h22,27-29,34-38,40,43-50,52-56,58,60-62,67-77,79-82H,16-21,23-26,30-33H2,1-15H3/b39-22+,41-28+,42-29+,51-27-,63-57+

InChI Key

VNFAKMBHDHVYLZ-HSTNYJNZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

107562214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54708635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guo ZK, Liu SB, Jiao RH, Wang T, Tan RX, Ge HM: Angucyclines from an insect-derived actinobacterium Amycolatopsis sp. HCa1 and their cytotoxic activity. Bioorg Med Chem Lett. 2012 Dec 15;22(24):7490-3. doi: 10.1016/j.bmcl.2012.10.048. Epub 2012 Oct 23. [PubMed:23131338 ]

Showing NP-Card for Amycomycin (NP0139642)

MOL for NP0139642 (Amycomycin)

3D MOL for NP0139642 (Amycomycin)

3D SDF for NP0139642 (Amycomycin)

3D-SDF for NP0139642 (Amycomycin)

PDB for NP0139642 (Amycomycin)

3D PDB for NP0139642 (Amycomycin)

SMILES for NP0139642 (Amycomycin)

INCHI for NP0139642 (Amycomycin)

Structure for NP0139642 (Amycomycin)

3D Structure for NP0139642 (Amycomycin)