NP-MRD: Showing NP-Card for Quinomycin B0 (NP0062271)

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Record Information

Version

2.0

Created at

2022-04-28 06:57:06 UTC

Updated at

2022-04-28 06:57:06 UTC

NP-MRD ID

NP0062271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quinomycin B0

Description

Quinomycin B0 is found in Streptomyces sp. redembling S. Aureus. Based on a literature review very few articles have been published on N-[(1R,4R,7R,11R,14S,17R,20S,24R)-6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-3,10,13,16,23,26-hexaoxo-11-(propan-2-yl)-9,22-dioxa-27,29-dithia-2,5,12,15,18,25-hexaazatricyclo[12.12.2.2¹,¹⁴]Triaconta-5,18-dien-7-yl]quinoxaline-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208572D          

 78 84  0  0  1  0            999 V2000
   -3.8200   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -0.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0586    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7962   -0.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3749    2.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3417   -0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2427   -2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7012   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0842    3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 78  1  0  0  0  0
M  END

     RDKit          3D

142148  0  0  0  0  0  0  0  0999 V2000
   -1.1713   -5.6427   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -5.7676   -0.3466 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.9010   -5.0991   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4496   -2.4109   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -2.1326   -1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -1.9294    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -1.3229    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839    0.1866    1.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.6257    1.6403   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011    2.0137   -1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0010    2.0904   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7734    1.5710    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0052    2.0040    1.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3451    4.5917   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4445    0.9457   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1692    2.0487    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4012    1.9806    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    1.3788    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6567    0.8557    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8176    1.3568   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    2.3804   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    3.5464   -2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    2.2509   -0.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6644    2.5235    0.9362 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9832    2.1923    2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    3.8798    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
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  Mrv1652304282208572D          

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 49 50  1  0  0  0  0
 46 51  1  1  0  0  0
 42 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 58 64  1  0  0  0  0
 37 65  1  1  0  0  0
 65 66  1  1  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 36 70  1  0  0  0  0
 16 71  1  0  0  0  0
 15 72  1  1  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
  2 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
  1 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)[C@H]1N(C)C(=O)[C@]23CS[C@@](CS2)(N(C)C(=O)[C@@H](C)NC(=O)[C@H](COC1=O)NC(=O)C1=CN=C2C=CC=CC2=N1)C(=O)N(C)[C@H](C(C)C)C(=O)OC[C@@H](NC(=O)C1=CN=C2C=CC=CC2=N1)C(=O)N[C@H](C)C(=O)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C52H64N12O12S2/c1-26(2)28(5)40-48(72)76-23-38(60-42(66)36-21-54-32-17-13-15-19-34(32)58-36)44(68)56-29(6)45(69)63(10)51-24-78-52(25-77-51,50(74)62(40)9)64(11)46(70)30(7)55-43(67)37(22-75-47(71)39(27(3)4)61(8)49(51)73)59-41(65)35-20-53-31-16-12-14-18-33(31)57-35/h12-21,26-30,37-40H,22-25H2,1-11H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)/t28-,29-,30-,37-,38+,39-,40-,51-,52+/m1/s1

> <INCHI_KEY>
BHPQNAJMRDABSH-URHCDZGPSA-N

> <FORMULA>
C52H64N12O12S2

> <MOLECULAR_WEIGHT>
1113.28

> <EXACT_MASS>
1112.420807897

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
114.49927114464948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,4R,7R,11R,14S,17R,20S,24R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-11-(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-27,29-dithia-2,5,12,15,18,25-hexaazatricyclo[12.12.2.2^{1,14}]triacontan-7-yl]quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.7824921413333321

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.193659515769426

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.585080583941565

> <JCHEM_PKA_STRONGEST_BASIC>
0.5768288931183072

> <JCHEM_POLAR_SURFACE_AREA>
301.79999999999995

> <JCHEM_REFRACTIVITY>
281.7118000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,4R,7R,11R,14S,17R,20S,24R)-11-isopropyl-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-27,29-dithia-2,5,12,15,18,25-hexaazatricyclo[12.12.2.2^{1,14}]triacontan-7-yl]quinoxaline-2-carboxamide

> <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      -7.131  -0.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.674   1.223   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.172   1.564   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.127   0.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.583  -1.038   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.085  -1.378   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.625   0.773   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.168   2.244   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.579  -0.357   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.077  -0.017   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.109   1.549   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.475   3.011   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.587   4.136   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.721   5.410   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.040   4.755   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.621   4.748   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.006   3.982   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.967   5.186   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.086   2.771   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       8.408   1.908   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       8.409   0.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.086  -0.527   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.993  -1.734   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.762  -2.716   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.397  -4.119   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.219  -2.991   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.732  -2.501   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.570  -1.447   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.675  -2.354   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.110  -4.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.047  -2.856   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0       5.764   0.348   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0       5.765   1.908   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.180  -1.734   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.524  -3.127   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       9.410  -2.716   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      10.953  -2.991   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.441  -2.501   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.216  -3.832   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.603  -1.447   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.250  -0.017   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.282   1.549   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.697   3.011   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.986   3.854   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      12.586   4.136   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      11.133   4.755   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.552   4.748   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.163   6.238   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       8.167   3.982   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       7.625   5.424   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.437   6.265   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      15.797   1.824   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      16.793   0.650   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.274  -0.800   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      18.308   0.926   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.827   2.375   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      20.343   2.651   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      21.339   1.477   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.820   0.027   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      19.305  -0.249   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      21.816  -1.148   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      23.331  -0.872   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.850   0.578   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      22.854   1.752   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.062  -4.527   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.786  -5.389   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.447  -5.200   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.723  -4.338   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.556  -6.737   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.776  -4.119   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.009   6.238   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.735   6.265   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.891   7.284   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.276   6.756   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.720   2.354   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.222   2.014   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -9.678   0.543   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -8.633  -0.588   0.000  0.00  0.00           C+0
CONECT    1    2    6   78                                                  
CONECT    2    1    3   75                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   72                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   33   49                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   32   34                                             
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28                                                            
CONECT   30   26                                                            
CONECT   31   23                                                            
CONECT   32   22   33                                                       
CONECT   33   32   19                                                       
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   70                                                  
CONECT   37   36   38   65                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   52                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   19   50                                                  
CONECT   50   49                                                            
CONECT   51   46                                                            
CONECT   52   42   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   64                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   58                                                       
CONECT   65   37   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   36                                                            
CONECT   71   16                                                            
CONECT   72   15   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75    2   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77    1                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END

View in JSmol

Synonyms

Value	Source
N-[(1R,4R,7R,11R,14S,17R,20S,24R)-6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-3,10,13,16,23,26-hexaoxo-11-(propan-2-yl)-9,22-dioxa-27,29-dithia-2,5,12,15,18,25-hexaazatricyclo[12.12.2.2,]triaconta-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator

Chemical Formula

C₅₂H₆₄N₁₂O₁₂S₂

Average Mass

1113.2800 Da

Monoisotopic Mass

1112.42081 Da

IUPAC Name

N-[(1R,4R,7R,11R,14S,17R,20S,24R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-11-(propan-2-yl)-20-(quinoxaline-2-amido)-9,22-dioxa-27,29-dithia-2,5,12,15,18,25-hexaazatricyclo[12.12.2.2^{1,14}]triacontan-7-yl]quinoxaline-2-carboxamide

Traditional Name

N-[(1R,4R,7R,11R,14S,17R,20S,24R)-11-isopropyl-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-27,29-dithia-2,5,12,15,18,25-hexaazatricyclo[12.12.2.2^{1,14}]triacontan-7-yl]quinoxaline-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)[C@H]1N(C)C(=O)[C@]23CS[C@@](CS2)(N(C)C(=O)[C@@H](C)NC(=O)[C@H](COC1=O)NC(=O)C1=CN=C2C=CC=CC2=N1)C(=O)N(C)[C@H](C(C)C)C(=O)OC[C@@H](NC(=O)C1=CN=C2C=CC=CC2=N1)C(=O)N[C@H](C)C(=O)N3C

InChI Identifier

InChI=1S/C52H64N12O12S2/c1-26(2)28(5)40-48(72)76-23-38(60-42(66)36-21-54-32-17-13-15-19-34(32)58-36)44(68)56-29(6)45(69)63(10)51-24-78-52(25-77-51,50(74)62(40)9)64(11)46(70)30(7)55-43(67)37(22-75-47(71)39(27(3)4)61(8)49(51)73)59-41(65)35-20-53-31-16-12-14-18-33(31)57-35/h12-21,26-30,37-40H,22-25H2,1-11H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)/t28-,29-,30-,37-,38+,39-,40-,51-,52+/m1/s1

InChI Key

BHPQNAJMRDABSH-URHCDZGPSA-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. redembling S. Aureus	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	2.92	ALOGPS
logP	1.78	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.59	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	301.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	281.71 m³·mol⁻¹	ChemAxon
Polarizability	114.5 Å³	ChemAxon
Number of Rings	7	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163103512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quinomycin B0 (NP0062271)

MOL for NP0062271 (Quinomycin B0)

3D MOL for NP0062271 (Quinomycin B0)

3D SDF for NP0062271 (Quinomycin B0)

3D-SDF for NP0062271 (Quinomycin B0)

PDB for NP0062271 (Quinomycin B0)

3D PDB for NP0062271 (Quinomycin B0)

SMILES for NP0062271 (Quinomycin B0)

INCHI for NP0062271 (Quinomycin B0)

Structure for NP0062271 (Quinomycin B0)

3D Structure for NP0062271 (Quinomycin B0)