NP-MRD: Showing NP-Card for Nocathiacine III (NP0061006)

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Record Information

Version

2.0

Created at

2022-04-28 05:56:46 UTC

Updated at

2022-04-28 05:56:46 UTC

NP-MRD ID

NP0061006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocathiacine III

Description

2-[({2-[(1S,18S,21E,28S,29R,30S)-9,16,19,26,30,46,52-heptahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]Heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]prop-2-enimidic acid belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Nocathiacine III is found in Actinokineospora fastidiosa. Based on a literature review very few articles have been published on 2-[({2-[(1S,18S,21E,28S,29R,30S)-9,16,19,26,30,46,52-heptahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2²⁹,⁴⁰.1²,⁵.1¹²,¹⁵.1²²,²⁵.1³⁸,⁴¹.1⁴⁷,⁵⁰.0⁶,¹¹.0³⁴,³⁹]Heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]prop-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207562D          

 86 96  0  0  1  0            999 V2000
    4.7857   -4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7827   -3.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8491   -1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0015   -3.8941    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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  4 17  1  0  0  0  0
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 31 32  2  0  0  0  0
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M  END

     RDKit          3D

129139  0  0  0  0  0  0  0  0999 V2000
   11.4468   -3.4459    2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -2.7265    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7371   -1.4514    0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701   -0.3331    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153    0.5064   -0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2499   -0.8990   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512   -2.0538   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4316   -1.9289   -1.8003 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8995    0.4120   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
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  Mrv1652304282207562D          

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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 13 18  1  1  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 42 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
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 39 55  1  0  0  0  0
 37 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 67 70  1  0  0  0  0
 66 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 19 77  1  0  0  0  0
 74 78  1  0  0  0  0
 71 78  2  0  0  0  0
 62 79  1  1  0  0  0
 79 80  1  1  0  0  0
 79 81  1  0  0  0  0
 58 82  2  0  0  0  0
 82 83  1  0  0  0  0
 56 83  1  0  0  0  0
 22 84  2  0  0  0  0
 84 85  1  0  0  0  0
 20 85  1  0  0  0  0
  7 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(C)=C1\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C3=NC(=CS3)C(=O)NC(=C)C(N)=O)C(O)=C2)C2=CSC(=N2)[C@@H]2COC(=O)C3=C4CO[C@@H]([C@H](O)C(=O)OCC5=C4C(=CC=C5)N3O)[C@H](NC(=O)C3=CSC1=N3)C1=NC(=CS1)C(=O)N2)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H43N13O16S5/c1-17(40(53)69)54-41(70)25-14-85-49(59-25)35-30(67)8-21-34(61-35)24-12-83-47(56-24)23-11-81-51(75)37-22-10-79-39(38(68)52(76)80-9-20-6-5-7-29(31(20)22)65(37)77)36(50-60-26(15-86-50)42(71)55-23)64-44(73)28-16-84-48(58-28)33(19(3)78-4)63-45(74)32(18(2)66)62-43(72)27-13-82-46(21)57-27/h5-8,12-16,18,23,32,36,38-39,66-68,77H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,55,71)(H,62,72)(H,63,74)(H,64,73)/b33-19+/t18-,23+,32+,36+,38+,39-/m1/s1

> <INCHI_KEY>
XYPCGIXYXJYRSJ-ITTLBWGUSA-N

> <FORMULA>
C52H43N13O16S5

> <MOLECULAR_WEIGHT>
1266.29

> <EXACT_MASS>
1265.155428227

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
122.64621975514274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(1S,18S,21E,28S,29R,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
0.0452842946666675

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.077406448421247

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.619953849849726

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2538750684675515

> <JCHEM_POLAR_SURFACE_AREA>
422.8399999999999

> <JCHEM_REFRACTIVITY>
324.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1S,18S,21E,28S,29R,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide

> <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       8.933  -7.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.523  -8.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.352  -7.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.344  -6.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.660  -5.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.928  -6.338   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      10.062  -5.379   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       9.483  -3.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.943  -3.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.185  -2.698   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.692  -2.182   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.529  -1.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.331  -2.636   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.519  -4.132   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.001  -3.871   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.781  -5.789   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.579  -5.924   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.049  -1.783   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.997   0.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.527   1.158   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.223   1.255   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.920   2.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.583   2.674   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.267   4.054   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      12.679   1.247   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      13.958  -0.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.700  -1.156   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.735  -2.622   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.173  -2.563   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.392  -1.236   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.546  -0.824   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.826  -2.509   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      17.220  -3.199   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.073  -1.838   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0      17.125  -0.707   0.000  0.00  0.00           S+0
HETATM   36  C   UNK     0      17.591  -4.829   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.426  -6.360   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.670  -7.269   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.078  -6.646   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.243  -5.115   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      19.000  -4.207   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      21.652  -4.493   0.000  0.00  0.00           C+0
HETATM   43  S   UNK     0      21.976  -2.987   0.000  0.00  0.00           S+0
HETATM   44  C   UNK     0      23.508  -2.831   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.131  -4.239   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      22.983  -5.267   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      25.636  -4.564   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      26.670  -3.422   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      26.108  -6.030   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      27.613  -6.354   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.647  -5.212   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.085  -7.820   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      29.591  -8.144   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      27.052  -8.961   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      21.321  -7.555   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.734  -8.012   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      15.174  -8.351   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      14.802  -9.891   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.340 -10.610   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.872 -12.055   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      11.773 -11.009   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      10.207 -10.973   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.659 -10.565   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.180 -12.028   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0       7.077  -9.943   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       5.758  -8.896   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.474  -9.746   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.095  -9.060   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       1.811  -9.910   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.568 -11.284   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.267  -7.116   0.000  0.00  0.00           C+0
HETATM   72  S   UNK     0       3.927  -6.764   0.000  0.00  0.00           S+0
HETATM   73  C   UNK     0       3.597  -5.066   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.879  -4.335   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.097  -2.879   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       3.602  -3.250   0.000  0.00  0.00           O+0
HETATM   77  N   UNK     0       6.188  -1.359   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0       5.902  -5.408   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0       9.992 -12.498   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       8.563 -13.074   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      11.205 -13.447   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.240 -10.541   0.000  0.00  0.00           C+0
HETATM   83  S   UNK     0      17.374  -9.474   0.000  0.00  0.00           S+0
HETATM   84  C   UNK     0       8.722   3.669   0.000  0.00  0.00           C+0
HETATM   85  S   UNK     0       7.406   2.805   0.000  0.00  0.00           S+0
HETATM   86  O   UNK     0      11.556  -5.753   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   86                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    4                                                       
CONECT   18   13                                                            
CONECT   19   12   20   77                                                  
CONECT   20   19   21   85                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   84                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    8   30                                                  
CONECT   30   29                                                            
CONECT   31   26   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   33   37   41                                                  
CONECT   37   36   38   56                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   55                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   42                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   39                                                            
CONECT   56   37   57   83                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   82                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   79                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66   72   78                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   78                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   19                                                       
CONECT   78   74   71                                                       
CONECT   79   62   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   58   83                                                       
CONECT   83   82   56                                                       
CONECT   84   22   85                                                       
CONECT   85   84   20                                                       
CONECT   86    7                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  192    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₂H₄₃N₁₃O₁₆S₅

Average Mass

1266.2900 Da

Monoisotopic Mass

1265.15543 Da

IUPAC Name

2-({2-[(1S,18S,21E,28S,29R,30S)-9,30,52-trihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CO\C(C)=C1\NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C3=NC(=CS3)C(=O)NC(=C)C(N)=O)C(O)=C2)C2=CSC(=N2)[C@@H]2COC(=O)C3=C4CO[C@@H]([C@H](O)C(=O)OCC5=C4C(=CC=C5)N3O)[C@H](NC(=O)C3=CSC1=N3)C1=NC(=CS1)C(=O)N2)[C@@H](C)O

InChI Identifier

InChI=1S/C52H43N13O16S5/c1-17(40(53)69)54-41(70)25-14-85-49(59-25)35-30(67)8-21-34(61-35)24-12-83-47(56-24)23-11-81-51(75)37-22-10-79-39(38(68)52(76)80-9-20-6-5-7-29(31(20)22)65(37)77)36(50-60-26(15-86-50)42(71)55-23)64-44(73)28-16-84-48(58-28)33(19(3)78-4)63-45(74)32(18(2)66)62-43(72)27-13-82-46(21)57-27/h5-8,12-16,18,23,32,36,38-39,66-68,77H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,55,71)(H,62,72)(H,63,74)(H,64,73)/b33-19+/t18-,23+,32+,36+,38+,39-/m1/s1

InChI Key

XYPCGIXYXJYRSJ-ITTLBWGUSA-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
Actinokineospora fastidiosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
3-alkylindole
Indole
Hydroxypyridine
2,4-disubstituted 1,3-thiazole
Benzenoid
Substituted pyrrole
Pyridine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Cyclic carboximidic acid
Thiazole
Pyrrole
Azole
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.67	ALOGPS
logP	0.045	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	422.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	324.32 m³·mol⁻¹	ChemAxon
Polarizability	122.65 Å³	ChemAxon
Number of Rings	11	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

162937113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nocathiacine III (NP0061006)

MOL for NP0061006 (Nocathiacine III)

3D MOL for NP0061006 (Nocathiacine III)

3D SDF for NP0061006 (Nocathiacine III)

3D-SDF for NP0061006 (Nocathiacine III)

PDB for NP0061006 (Nocathiacine III)

3D PDB for NP0061006 (Nocathiacine III)

SMILES for NP0061006 (Nocathiacine III)

INCHI for NP0061006 (Nocathiacine III)

Structure for NP0061006 (Nocathiacine III)

3D Structure for NP0061006 (Nocathiacine III)