NP-MRD: Showing NP-Card for Kirrothricin (NP0022047)

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Record Information

Version

2.0

Created at

2021-01-06 07:16:19 UTC

Updated at

2021-07-15 17:37:59 UTC

NP-MRD ID

NP0022047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kirrothricin

Provided By

NPAtlas

Description

Kirrothricin is found in Streptomyces and Streptomyces cinnamoneus strain T.89. Kirrothricin was first documented in 1982 (PMID: 7142013).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

120121  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108033D          

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M  END
> <DATABASE_ID>
NP0022047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]1(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])\C([H])([H])[H])\C([H])([H])[H])=C1\C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H64N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-24,31-32,34-36,39-40,48-51,54H,11,25-28H2,1-9H3,(H,45,52)/b12-10-,15-13+,17-14+,20-19+,23-18+,24-16+,29-21+,30-22+,38-37+/t31-,32+,34-,35-,36-,39-,40+,44-/m0/s1

> <INCHI_KEY>
SUMCRDMQIVHXRY-HRPPTYBJSA-N

> <FORMULA>
C44H64N2O10

> <MOLECULAR_WEIGHT>
781.0

> <EXACT_MASS>
780.456096269

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
90.02269880404336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7S,8S,9S,10E,12E,14E,16E)-8,9,18-trihydroxy-6-methoxy-5,7,17-trimethyl-18-[(3E)-1-methyl-2,4-dioxopiperidin-3-ylidene]octadeca-2,4,10,12,14,16-hexaen-1-yl]butanamide

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.242445328999999

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.523910033447022

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.537343993324077

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8197965679473856

> <JCHEM_POLAR_SURFACE_AREA>
186.09

> <JCHEM_REFRACTIVITY>
227.87140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7S,8S,9S,10E,12E,14E,16E)-8,9,18-trihydroxy-6-methoxy-5,7,17-trimethyl-18-[(3E)-1-methyl-2,4-dioxopiperidin-3-ylidene]octadeca-2,4,10,12,14,16-hexaen-1-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
  -11.5267    2.0553    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6808    1.7018    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5662    0.9783    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2705    0.4894    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0684   -0.2489   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7014   -0.7214   -1.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9384   -0.6677   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352   -1.1360   -0.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7565   -2.4540   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -1.3114    0.8405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7928   -0.1314    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0132    1.0259    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417   -2.1986    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -2.5509   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0595   -3.4894    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -2.9403    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.7493    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.3124    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2885    0.7730    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    0.2470   -0.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3390    0.5042   -1.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -0.3151   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.4598    0.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0495    2.6665    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.3810    2.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3505    2.6394    2.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    0.3677    2.6145 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5338   -0.8882    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    0.7628    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.0933    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5284    0.5022    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   -0.1025    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8433    0.3974    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7764   -0.2204    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190    0.2870    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1810   -0.2489   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7866   -1.4119   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4707    0.2437    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5457    1.1122    1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    0.0356   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8594    0.6074    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8240    0.9985    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0868    0.7293   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1918   -0.4543   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9756   -0.5741   -2.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0252   -0.6933   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6796   -0.5782   -1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274   -1.0739   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9302   -0.2924   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7246   -0.3038   -2.7837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1368    0.6004   -3.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.527   2.055   2.408  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.681   1.702   1.551  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.566   0.978   0.467  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.271   0.489   0.065  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.068  -0.249  -1.019  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.701  -0.721  -1.377  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.938  -0.668  -0.210  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.635  -1.136  -0.458  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.757  -2.454  -1.026  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.949  -1.311   0.841  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.793  -0.131   1.724  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.013   1.026   1.186  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.742  -2.199   0.787  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.213  -2.551  -0.288  0.00  0.00           O+0
HETATM   15  N   UNK     0      -5.203  -2.643   2.012  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.059  -3.489   2.172  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.795  -2.940   1.711  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.660  -1.749   1.191  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.354  -1.312   0.771  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.144  -0.114   0.221  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.289   0.773   0.036  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.256   0.247  -0.128  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.339   0.504  -1.514  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.212  -0.315  -2.177  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.783   1.460   0.573  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.050   2.667   0.150  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.882   1.381   2.049  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.351   2.639   2.509  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.833   0.368   2.615  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.534  -0.888   2.181  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.242   0.763   2.563  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.122   0.093   1.850  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.528   0.502   1.815  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.471  -0.103   1.131  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.843   0.397   1.178  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.776  -0.220   0.479  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.119   0.287   0.547  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.181  -0.249  -0.120  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.787  -1.412  -0.914  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.471   0.244   0.228  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.546   1.112   1.389  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.623   0.036  -0.339  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.859   0.607   0.200  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.824   0.999   1.411  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.087   0.729  -0.602  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.192  -0.454  -1.529  0.00  0.00           C+0
HETATM   47  N   UNK     0      14.976  -0.574  -2.288  0.00  0.00           N+0
HETATM   48  C   UNK     0      15.025  -0.693  -3.742  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.680  -0.578  -1.652  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.727  -1.074  -2.247  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.930  -0.292  -1.454  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.725  -0.304  -2.784  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.137   0.600  -3.638  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.116   0.184  -2.412  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.027   1.561  -1.829  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.011   0.219  -3.641  0.00  0.00           C+0
HETATM   57  H   UNK     0     -10.908   1.184   2.684  0.00  0.00           H+0
HETATM   58  H   UNK     0     -11.841   2.650   3.295  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.840   2.749   1.843  0.00  0.00           H+0
HETATM   60  H   UNK     0     -13.671   2.065   1.837  0.00  0.00           H+0
HETATM   61  H   UNK     0     -13.429   0.746  -0.122  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.407   0.721   0.656  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.924  -0.494  -1.625  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.724  -1.759  -1.792  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.053  -2.601  -1.700  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.688  -1.992   1.442  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.800   0.199   2.120  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.259  -0.436   2.677  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.245   0.699   0.470  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.396   1.513   2.018  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.640   1.867   0.815  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.676  -2.336   2.902  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.236  -4.414   1.515  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.964  -3.858   3.230  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.911  -3.565   1.808  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.510  -1.082   1.100  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.514  -1.980   0.890  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.720   1.202   0.946  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.113   0.109  -0.400  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.171   1.527  -0.794  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.937  -0.599   0.037  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.181  -0.005  -3.252  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.101  -1.387  -2.026  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.265  -0.068  -1.860  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.818   1.694   0.182  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.943   2.782   0.764  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.185   2.712  -0.946  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.558   3.611   0.368  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.095   1.207   2.559  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.961   2.818   3.422  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.632   0.331   3.778  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.639  -1.567   2.881  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.615   1.621   3.115  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.859  -0.770   1.266  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.809   1.363   2.391  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.186  -0.964   0.549  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.095   1.248   1.768  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.463  -1.048  -0.107  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.334   1.154   1.143  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.964  -1.967  -0.260  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.318  -1.266  -1.866  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.541  -2.243  -0.875  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.391   0.560   2.244  0.00  0.00           H+0
HETATM  104  H   UNK     0      16.090   1.685  -1.166  0.00  0.00           H+0
HETATM  105  H   UNK     0      16.964   0.699   0.085  0.00  0.00           H+0
HETATM  106  H   UNK     0      16.332  -1.373  -0.907  0.00  0.00           H+0
HETATM  107  H   UNK     0      17.047  -0.274  -2.215  0.00  0.00           H+0
HETATM  108  H   UNK     0      15.849  -1.409  -4.023  0.00  0.00           H+0
HETATM  109  H   UNK     0      14.087  -1.155  -4.107  0.00  0.00           H+0
HETATM  110  H   UNK     0      15.194   0.299  -4.196  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.802   0.763  -1.212  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.943  -0.729  -1.683  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.702  -1.331  -3.145  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.753   0.816  -4.391  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.521   2.271  -2.496  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.629   1.541  -0.787  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.089   1.919  -1.701  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.999  -0.763  -4.179  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.777   1.060  -4.298  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.068   0.348  -3.293  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5   62                                                  
CONECT    5    4    6   63                                                  
CONECT    6    5    7   54   64                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   51                                             
CONECT    9    8   65                                                       
CONECT   10    8   11   13   66                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   69   70   71                                             
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   72                                                  
CONECT   16   15   17   73   74                                             
CONECT   17   16   18   75                                                  
CONECT   18   17   19   76                                                  
CONECT   19   18   20   77                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   78   79   80                                             
CONECT   22   20   23   25   81                                             
CONECT   23   22   24                                                       
CONECT   24   23   82   83   84                                             
CONECT   25   22   26   27   85                                             
CONECT   26   25   86   87   88                                             
CONECT   27   25   28   29   89                                             
CONECT   28   27   90                                                       
CONECT   29   27   30   31   91                                             
CONECT   30   29   92                                                       
CONECT   31   29   32   93                                                  
CONECT   32   31   33   94                                                  
CONECT   33   32   34   95                                                  
CONECT   34   33   35   96                                                  
CONECT   35   34   36   97                                                  
CONECT   36   35   37   98                                                  
CONECT   37   36   38   99                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  100  101  102                                             
CONECT   40   38   41   42                                                  
CONECT   41   40  103                                                       
CONECT   42   40   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  104  105                                             
CONECT   46   45   47  106  107                                             
CONECT   47   46   48   49                                                  
CONECT   48   47  108  109  110                                             
CONECT   49   47   50   42                                                  
CONECT   50   49                                                            
CONECT   51    8   52  111  112                                             
CONECT   52   51   53   54  113                                             
CONECT   53   52  114                                                       
CONECT   54   52   55   56    6                                             
CONECT   55   54  115  116  117                                             
CONECT   56   54  118  119  120                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   41                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   53                                                            
CONECT  115   55                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   56                                                            
CONECT  120   56                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  242    0
END

RDKit          3D

120121  0  0  0  0  0  0  0  0999 V2000
  -11.5267    2.0553    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6808    1.7018    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5662    0.9783    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2705    0.4894    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0684   -0.2489   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7014   -0.7214   -1.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9384   -0.6677   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6352   -1.1360   -0.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7565   -2.4540   -1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486   -1.3114    0.8405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7928   -0.1314    1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0132    1.0259    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7417   -2.1986    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -2.5509   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2032   -2.6431    2.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -3.4894    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -2.9403    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.7493    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2557    0.2470   -0.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2419    0.7628    2.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.0933    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4711   -0.1025    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7764   -0.2204    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5457    1.1122    1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8240    0.9985    1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0868    0.7293   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9756   -0.5741   -2.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0252   -0.6933   -3.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6796   -0.5782   -1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274   -1.0739   -2.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1159    0.1838   -2.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7201    1.2023    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    0.1089   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1812   -0.0047   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.3870   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.0679   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.6938    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.7821    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854    2.7116   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    3.6108    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    1.2069    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    2.8182    3.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    0.3311    3.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.5665    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    1.6213    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.7702    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091    1.3627    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.9644    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4628   -1.0485   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9637   -1.9670   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  5 63  1  0
  6 64  1  6
  9 65  1  0
 10 66  1  1
 11 67  1  0
 11 68  1  0
 12 69  1  0
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 12 71  1  0
 15 72  1  0
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 16 74  1  0
 17 75  1  0
 18 76  1  0
 19 77  1  0
 21 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  6
 24 82  1  0
 24 83  1  0
 24 84  1  0
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 26 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  1
 28 90  1  0
 29 91  1  1
 30 92  1  0
 31 93  1  0
 32 94  1  0
 33 95  1  0
 34 96  1  0
 35 97  1  0
 36 98  1  0
 37 99  1  0
 39100  1  0
 39101  1  0
 39102  1  0
 41103  1  0
 45104  1  0
 45105  1  0
 46106  1  0
 46107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
 51111  1  0
 51112  1  0
 52113  1  6
 53114  1  0
 55115  1  0
 55116  1  0
 55117  1  0
 56118  1  0
 56119  1  0
 56120  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₄H₆₄N₂O₁₀

Average Mass

781.0000 Da

Monoisotopic Mass

780.45610 Da

IUPAC Name

(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7S,8S,9S,10E,12E,14E,16E)-8,9,18-trihydroxy-6-methoxy-5,7,17-trimethyl-18-[(3E)-1-methyl-2,4-dioxopiperidin-3-ylidene]octadeca-2,4,10,12,14,16-hexaen-1-yl]butanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@H](O)[C@@H](O)\C=C\C=C\C=C\C=C(/C)\C(\O)=C1\C(=O)CCN(C)C1=O)[C@]1(O)C[C@H](O)C(C)(C)[C@@H](O1)\C=C\C=C/C

InChI Identifier

InChI=1S/C44H64N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-24,31-32,34-36,39-40,48-51,54H,11,25-28H2,1-9H3,(H,45,52)/b12-10-,15-13+,17-14+,20-19+,23-18+,24-16+,29-21+,30-22+,38-37+/t31-,32+,34-,35-,36-,39-,40+,44-/m0/s1

InChI Key

SUMCRDMQIVHXRY-HRPPTYBJSA-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	NPAtlas	7142013
Streptomyces cinnamoneus strain T.89	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	4.37	ALOGPS
logP	4.24	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	5.54	ChemAxon
pKa (Strongest Basic)	-0.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.09 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	227.87 m³·mol⁻¹	ChemAxon
Polarizability	90.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Thein-Schranner I, Zahner H, Hoppe HU, Hummel I, Zeeck A: Metabolic products of microorganisms. 209 Kirrothricin, a new member of the kirromycin-group. J Antibiot (Tokyo). 1982 Aug;35(8):948-56. doi: 10.7164/antibiotics.35.948. [PubMed:7142013 ]

Showing NP-Card for Kirrothricin (NP0022047)

MOL for NP0022047 (Kirrothricin)

3D MOL for NP0022047 (Kirrothricin)

3D SDF for NP0022047 (Kirrothricin)

3D-SDF for NP0022047 (Kirrothricin)

PDB for NP0022047 (Kirrothricin)

3D PDB for NP0022047 (Kirrothricin)

SMILES for NP0022047 (Kirrothricin)

INCHI for NP0022047 (Kirrothricin)

Structure for NP0022047 (Kirrothricin)

3D Structure for NP0022047 (Kirrothricin)