NP-MRD: Showing NP-Card for Triostin C (NP0062246)

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Record Information

Version

2.0

Created at

2022-04-28 06:55:01 UTC

Updated at

2022-04-28 06:55:01 UTC

NP-MRD ID

NP0062246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triostin C

Description

N-[(1R,4S,7R,11R,14S,17S,20R,24R)-6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]Triaconta-5,18-dien-7-yl]quinoxaline-2-carboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Triostin C is found in Streptomyces S-2-210. Based on a literature review very few articles have been published on N-[(1R,4S,7R,11R,14S,17S,20R,24R)-6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]Triaconta-5,18-dien-7-yl]quinoxaline-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208552D          

 80 85  0  0  1  0            999 V2000
   -4.1254   -0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774   -0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778    0.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -1.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -0.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.1320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1199    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    1.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    1.5848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4945   -3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    2.6867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9620    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    3.7935    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
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 15 17  1  0  0  0  0
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M  END

     RDKit          3D

150155  0  0  0  0  0  0  0  0999 V2000
    5.2185    6.5552    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074    5.1083   -0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3078    4.4071    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    4.4745    0.7442 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1201    4.3890    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    3.1607    0.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2953    2.0212    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.9680    1.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.1280   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.0310   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -1.2351   -0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0196   -1.0369    0.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064   -1.8287   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474   -2.7126   -1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274   -1.6582    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342   -0.7319    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127   -0.6562    1.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788   -1.4499    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2933   -1.3662    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392   -2.2199    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4974    4.2236   -2.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    3.2767   -1.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    3.1152   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2858    5.5256   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208552D          

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   -5.0205   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -1.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  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  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  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  1  0  0  0  0
 10 56  1  0  0  0  0
 52 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 57 61  1  1  0  0  0
 51 62  1  0  0  0  0
 48 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 18 66  1  0  0  0  0
 47 67  1  0  0  0  0
 44 68  1  1  0  0  0
 22 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 69 73  1  6  0  0  0
 21 74  1  0  0  0  0
 17 75  1  0  0  0  0
 14 76  1  1  0  0  0
  2 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
  1 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](C)[C@H]1N(C)C(=O)[C@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)C1=CN=C3C=CC=CC3=N1)C(=O)N(C)[C@H]([C@H](C)C(C)C)C(=O)OC[C@@H](NC(=O)C1=CN=C3C=CC=CC3=N1)C(=O)N[C@@H](C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C54H70N12O12S2/c1-27(2)29(5)43-53(75)77-23-39(61-45(67)37-21-55-33-17-13-15-19-35(33)59-37)47(69)57-32(8)50(72)64(10)42-26-80-79-25-41(51(73)65(43)11)63(9)49(71)31(7)58-48(70)40(24-78-54(76)44(30(6)28(3)4)66(12)52(42)74)62-46(68)38-22-56-34-18-14-16-20-36(34)60-38/h13-22,27-32,39-44H,23-26H2,1-12H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t29-,30+,31-,32-,39+,40+,41+,42-,43+,44+/m0/s1

> <INCHI_KEY>
AAKHBCYMJPWUTO-BHHYDWBNSA-N

> <FORMULA>
C54H70N12O12S2

> <MOLECULAR_WEIGHT>
1143.35

> <EXACT_MASS>
1142.46775809

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
116.37894177948093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,4S,7R,11R,14S,17S,20R,24R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
1.545402241333333

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.213806874733908

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.612104553905036

> <JCHEM_PKA_STRONGEST_BASIC>
0.5768288931203014

> <JCHEM_POLAR_SURFACE_AREA>
301.8

> <JCHEM_REFRACTIVITY>
292.9058000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,4S,7R,11R,14S,17S,20R,24R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]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      -7.701  -1.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.998  -2.604   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.460  -2.680   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.625  -1.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.327  -0.016   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.865   0.060   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.086  -1.463   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.384  -2.834   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.251  -0.170   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.713  -0.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.224   1.259   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.519   2.091   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.959   2.345   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.446   2.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.045   2.115   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.203   3.130   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.592   0.632   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.071   0.348   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.019   1.931   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.555   2.408   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       4.094   3.312   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.708   3.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.127   2.835   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.208   3.933   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.815   1.415   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.198  -0.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.212  -1.287   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.600  -0.619   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.715   0.917   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.442   1.784   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.102   1.585   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      13.375   0.718   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      14.762   1.386   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.877   2.921   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      13.605   3.789   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      12.217   3.121   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.264   3.590   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.537   2.722   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.422   1.187   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.035   0.518   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.515  -2.842   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.031  -2.570   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       9.769  -4.398   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.005  -5.772   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.948  -6.937   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.661  -8.302   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       6.396  -7.136   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       5.455  -5.863   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.990  -4.569   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.101  -3.502   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       4.316  -5.184   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.717  -5.306   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.410  -4.429   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.398  -5.589   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.355  -3.246   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.372  -1.809   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.325  -6.795   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.839  -7.200   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.447  -8.689   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.255  -6.116   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.418  -7.879   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.643  -6.689   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.962  -4.151   0.000  0.00  0.00           C+0
HETATM   64  S   UNK     0       4.979  -2.581   0.000  0.00  0.00           S+0
HETATM   65  S   UNK     0       3.542  -2.052   0.000  0.00  0.00           S+0
HETATM   66  C   UNK     0       2.403  -1.023   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.792  -8.553   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.256  -6.669   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.956   5.015   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.396   5.561   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.643   7.081   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.588   4.587   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.763   5.989   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.341   4.655   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.931  -0.128   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.518   4.497   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -7.834  -3.897   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -9.372  -3.821   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -10.074  -2.450   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -9.239  -1.157   0.000  0.00  0.00           C+0
CONECT    1    2    6   80                                                  
CONECT    2    1    3   77                                                  
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   56                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   76                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   75                                                  
CONECT   18   17   19   66                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   74                                                  
CONECT   22   21   23   69                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   33                                                       
CONECT   41   27   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   68                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   67                                                  
CONECT   48   47   49   63                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   62                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   10                                                       
CONECT   57   52   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   51                                                            
CONECT   63   48   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   18                                                       
CONECT   67   47                                                            
CONECT   68   44                                                            
CONECT   69   22   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   69                                                            
CONECT   74   21                                                            
CONECT   75   17                                                            
CONECT   76   14                                                            
CONECT   77    2   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79    1                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

View in JSmol

Synonyms

Value	Source
N-[(1R,4S,7R,11R,14S,17S,20R,24R)-6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triaconta-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator

Chemical Formula

C₅₄H₇₀N₁₂O₁₂S₂

Average Mass

1143.3500 Da

Monoisotopic Mass

1142.46776 Da

IUPAC Name

N-[(1R,4S,7R,11R,14S,17S,20R,24R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](C)[C@H]1N(C)C(=O)[C@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)C1=CN=C3C=CC=CC3=N1)C(=O)N(C)[C@H]([C@H](C)C(C)C)C(=O)OC[C@@H](NC(=O)C1=CN=C3C=CC=CC3=N1)C(=O)N[C@@H](C)C(=O)N2C

InChI Identifier

InChI=1S/C54H70N12O12S2/c1-27(2)29(5)43-53(75)77-23-39(61-45(67)37-21-55-33-17-13-15-19-35(33)59-37)47(69)57-32(8)50(72)64(10)42-26-80-79-25-41(51(73)65(43)11)63(9)49(71)31(7)58-48(70)40(24-78-54(76)44(30(6)28(3)4)66(12)52(42)74)62-46(68)38-22-56-34-18-14-16-20-36(34)60-38/h13-22,27-32,39-44H,23-26H2,1-12H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t29-,30+,31-,32-,39+,40+,41+,42-,43+,44+/m0/s1

InChI Key

AAKHBCYMJPWUTO-BHHYDWBNSA-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 S-2-210	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Diazanaphthalene
Quinoxaline
Alpha-amino acid or derivatives
Benzenoid
Pyrazine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Organic disulfide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
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
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	3.08	ALOGPS
logP	1.55	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.61	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	8	ChemAxon
Refractivity	292.91 m³·mol⁻¹	ChemAxon
Polarizability	116.38 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

163056726

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Triostin C (NP0062246)

MOL for NP0062246 (Triostin C)

3D MOL for NP0062246 (Triostin C)

3D SDF for NP0062246 (Triostin C)

3D-SDF for NP0062246 (Triostin C)

PDB for NP0062246 (Triostin C)

3D PDB for NP0062246 (Triostin C)

SMILES for NP0062246 (Triostin C)

INCHI for NP0062246 (Triostin C)

Structure for NP0062246 (Triostin C)

3D Structure for NP0062246 (Triostin C)