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Showing NP-Card for Kororamide (NP0003169)

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Record Information
Version2.0
Created at2020-12-09 00:31:27 UTC
Updated at2021-07-15 16:45:41 UTC
NP-MRD IDNP0003169
Secondary Accession NumbersNone
Natural Product Identification
Common NameKororamide
Provided ByNPAtlasNPAtlas Logo
Description2-[(4S,10S,13S,23S,26S,29S)-23-[(2S)-butan-2-yl]-2,11,14,21,24,27-hexahydroxy-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-5-oxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonaazatetracyclo[28.2.1.1¹⁷,²⁰.0⁶,¹⁰]Tetratriaconta-1(32),2,11,14,17(34),21,24,27,30(33)-nonaen-4-yl]ethanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Kororamide is found in Lyngbya majuscula. Kororamide was first documented in 2000 (PMID: 10691729). Based on a literature review very few articles have been published on 2-[(4S,10S,13S,23S,26S,29S)-23-[(2S)-butan-2-yl]-2,11,14,21,24,27-hexahydroxy-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-5-oxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonaazatetracyclo[28.2.1.1¹⁷,²⁰.0⁶,¹⁰]Tetratriaconta-1(32),2,11,14,17(34),21,24,27,30(33)-nonaen-4-yl]ethanimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003169 (Kororamide)


  Mrv1652307012117073D          

131135  0  0  0  0            999 V2000
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 64129  1  0  0  0  0
 64130  1  0  0  0  0
 65131  1  0  0  0  0
M  END
Download

3D MOL for NP0003169 (Kororamide)

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
    2.8918   -5.2066   -3.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003169 (Kororamide)


  Mrv1652307012117073D          

131135  0  0  0  0            999 V2000
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   -3.3827    3.1939    0.9763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4849    4.6035    1.5090 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2858    5.1322    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7742    4.3545    1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0991    1.9249   -2.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    0.9772   -1.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4562    1.7014   -1.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3604    3.0493   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    4.2002   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    5.4537   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    5.5666    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    6.8276    1.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    4.4110    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    3.1980    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.3461   -1.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104   -1.3890   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -2.2347   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4498   -3.0276    2.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8021   -1.9157    3.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -3.4096    2.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -1.3193    0.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])SC1=N3)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H64N10O10S2/c1-7-24(6)36-42(64)47-27(15-22(2)3)37(59)49-29(17-25-10-12-26(57)13-11-25)44-52-32(20-67-44)39(61)50-30(18-35(46)58)45(65)55-14-8-9-34(55)41(63)51-31(19-56)38(60)48-28(16-23(4)5)43-53-33(21-66-43)40(62)54-36/h10-13,20,22-24,27-31,33-34,36,56-57H,7-9,14-19,21H2,1-6H3,(H2,46,58)(H,47,64)(H,48,60)(H,49,59)(H,50,61)(H,51,63)(H,54,62)/t24-,27-,28-,29-,30-,31-,33+,34-,36-/m0/s1

> <INCHI_KEY>
GDDNCLFCDXEDQH-SMPBOSNQSA-N

> <FORMULA>
C45H64N10O10S2

> <MOLECULAR_WEIGHT>
969.19

> <EXACT_MASS>
968.424830649

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
99.2194871646291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonaazatetracyclo[28.2.1.1^{17,20}.0^{6,10}]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.6318859963333316

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.271507179575451

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49575741736688

> <JCHEM_PKA_STRONGEST_BASIC>
1.5955496210904054

> <JCHEM_POLAR_SURFACE_AREA>
303.71

> <JCHEM_REFRACTIVITY>
247.74620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonaazatetracyclo[28.2.1.1^{17,20}.0^{6,10}]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003169 (Kororamide)

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0003169 (Kororamide)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       2.892  -5.207  -3.304  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.903  -4.215  -2.140  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.459  -3.862  -1.875  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.884  -3.231  -3.111  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.205  -3.092  -0.614  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -2.862  -0.597  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.225  -3.488   0.178  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.112  -4.177  -0.452  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.407  -3.500   1.644  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.713  -2.370   2.352  0.00  0.00           C+0
HETATM   11  S   UNK     0      -2.130  -1.194   2.466  0.00  0.00           S+0
HETATM   12  C   UNK     0      -3.338  -2.361   1.842  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.791  -3.495   2.014  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.681  -2.171   1.246  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.463  -3.434   1.518  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.861  -3.438   1.020  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.957  -3.266  -0.475  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.564  -4.756   1.335  0.00  0.00           C+0
HETATM   19  N   UNK     0      -4.464  -1.929  -0.174  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.308  -0.672  -0.774  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.821  -0.598  -1.957  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.668   0.635  -0.147  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.197   0.730  -0.174  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.644   0.668  -1.485  0.00  0.00           O+0
HETATM   25  N   UNK     0      -4.136   1.742  -0.903  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.776   3.008  -0.382  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.825   3.971  -1.195  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.383   3.194   0.976  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.485   4.604   1.509  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.696   4.484   2.810  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.188   3.058   2.842  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.036   2.847   1.373  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.963   2.438   0.576  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.452   1.305   0.921  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.331   3.080  -0.576  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.380   4.581  -0.594  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.286   5.132   0.583  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.400   6.521   0.796  0.00  0.00           N+0
HETATM   39  O   UNK     0       0.774   4.354   1.435  0.00  0.00           O+0
HETATM   40  N   UNK     0      -0.729   2.492  -1.838  0.00  0.00           N+0
HETATM   41  C   UNK     0      -0.055   2.714  -3.059  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.725   3.080  -4.099  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.415   2.556  -3.258  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.147   3.010  -4.358  0.00  0.00           C+0
HETATM   45  S   UNK     0       3.725   2.477  -3.963  0.00  0.00           S+0
HETATM   46  C   UNK     0       3.387   1.723  -2.460  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.099   1.925  -2.356  0.00  0.00           N+0
HETATM   48  C   UNK     0       4.175   0.977  -1.428  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.456   1.701  -1.147  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.360   3.049  -0.621  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.402   4.200  -1.347  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.303   5.454  -0.724  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.161   5.567   0.633  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.064   6.828   1.246  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.116   4.411   1.389  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.213   3.198   0.764  0.00  0.00           C+0
HETATM   57  N   UNK     0       4.519  -0.346  -1.924  0.00  0.00           N+0
HETATM   58  C   UNK     0       4.910  -1.389  -1.045  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.756  -2.235  -1.370  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.305  -1.506   0.332  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.869  -2.713   0.974  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.450  -3.028   2.357  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.802  -1.916   3.338  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.035  -3.410   2.578  0.00  0.00           C+0
HETATM   65  N   UNK     0       2.909  -1.319   0.281  0.00  0.00           N+0
HETATM   66  C   UNK     0       1.850  -1.780  -0.509  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.301  -0.910  -1.311  0.00  0.00           O+0
HETATM   68  H   UNK     0       3.158  -4.700  -4.229  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.947  -5.761  -3.308  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.720  -5.928  -3.081  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.481  -3.316  -2.443  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.398  -4.653  -1.256  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.947  -4.892  -1.751  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.001  -3.839  -3.440  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.565  -2.199  -2.984  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.606  -3.300  -3.961  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.470  -3.795   0.214  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.551  -2.109  -1.301  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.979  -4.449   2.022  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.109  -1.933   1.799  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.494  -2.682   3.378  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.131  -1.297   1.739  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.505  -3.635   2.622  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.902  -4.337   1.124  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.435  -2.625   1.517  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.357  -4.059  -0.989  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.720  -2.258  -0.830  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.015  -3.470  -0.801  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.184  -5.213   2.269  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.324  -5.444   0.487  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.640  -4.592   1.394  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.407  -2.757  -0.804  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.318   0.652   0.907  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.681  -0.114   0.355  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.547   1.657   0.346  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.928   0.380  -2.072  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.022   1.537  -1.947  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.047   2.587   1.673  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.536   4.907   1.705  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.055   5.362   0.826  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.261   4.766   3.696  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.773   5.119   2.668  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.294   2.886   3.410  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.048   2.419   3.194  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.787   2.862  -0.530  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.354   5.024  -0.818  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.267   4.877  -1.479  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.364   6.937   1.742  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.524   7.147  -0.019  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.579   1.853  -1.903  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.794   3.560  -5.230  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.587   0.905  -0.479  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.064   1.079  -0.420  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.116   1.714  -2.075  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.523   4.160  -2.402  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.337   6.381  -1.316  0.00  0.00           H+0
HETATM  117  H   UNK     0       5.910   7.323   1.565  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.005   4.517   2.460  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.175   2.316   1.373  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.481  -0.536  -2.937  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.740  -0.631   0.931  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.993  -2.513   1.042  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.829  -3.577   0.281  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.076  -3.911   2.690  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.552  -1.215   2.869  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.310  -2.304   4.245  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.896  -1.382   3.677  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.865  -3.627   3.672  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.861  -4.398   2.088  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.298  -2.709   2.184  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.566  -0.612   1.061  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71   72                                             
CONECT    3    2    4    5   73                                             
CONECT    4    3   74   75   76                                             
CONECT    5    3    6   66   77                                             
CONECT    6    5    7   78                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   79                                             
CONECT   10    9   11   80   81                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   19   82                                             
CONECT   15   14   16   83   84                                             
CONECT   16   15   17   18   85                                             
CONECT   17   16   86   87   88                                             
CONECT   18   16   89   90   91                                             
CONECT   19   14   20   92                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25   93                                             
CONECT   23   22   24   94   95                                             
CONECT   24   23   96                                                       
CONECT   25   22   26   97                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29   31  101  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31   33   28                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40  105                                             
CONECT   36   35   37  106  107                                             
CONECT   37   36   38   39                                                  
CONECT   38   37  108  109                                                  
CONECT   39   37                                                            
CONECT   40   35   41  110                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45  111                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46   43                                                       
CONECT   48   46   49   57  112                                             
CONECT   49   48   50  113  114                                             
CONECT   50   49   51   56                                                  
CONECT   51   50   52  115                                                  
CONECT   52   51   53  116                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  117                                                       
CONECT   55   53   56  118                                                  
CONECT   56   55   50  119                                                  
CONECT   57   48   58  120                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65  121                                             
CONECT   61   60   62  122  123                                             
CONECT   62   61   63   64  124                                             
CONECT   63   62  125  126  127                                             
CONECT   64   62  128  129  130                                             
CONECT   65   60   66  131                                                  
CONECT   66   65   67    5                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    6                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   25                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   36                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   40                                                            
CONECT  111   44                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   60                                                            
CONECT  122   61                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   63                                                            
CONECT  126   63                                                            
CONECT  127   63                                                            
CONECT  128   64                                                            
CONECT  129   64                                                            
CONECT  130   64                                                            
CONECT  131   65                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  270    0
END
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3D PDB for NP0003169 (Kororamide)

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SMILES for NP0003169 (Kororamide)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N=C(SC2([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])SC1=N3)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0003169 (Kororamide)
InChI=1S/C45H64N10O10S2/c1-7-24(6)36-42(64)47-27(15-22(2)3)37(59)49-29(17-25-10-12-26(57)13-11-25)44-52-32(20-67-44)39(61)50-30(18-35(46)58)45(65)55-14-8-9-34(55)41(63)51-31(19-56)38(60)48-28(16-23(4)5)43-53-33(21-66-43)40(62)54-36/h10-13,20,22-24,27-31,33-34,36,56-57H,7-9,14-19,21H2,1-6H3,(H2,46,58)(H,47,64)(H,48,60)(H,49,59)(H,50,61)(H,51,63)(H,54,62)/t24-,27-,28-,29-,30-,31-,33+,34-,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[(4S,10S,13S,23S,26S,29S)-23-[(2S)-Butan-2-yl]-2,11,14,21,24,27-hexahydroxy-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-5-oxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonaazatetracyclo[28.2.1.1,.0,]tetratriaconta-1(32),2,11,14,17(34),21,24,27,30(33)-nonaen-4-yl]ethanimidateGenerator
Chemical FormulaNot Available
Average MassNot Available
Monoisotopic MassNot Available
IUPAC Name2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonaazatetracyclo[28.2.1.1^{17,20}.0^{6,10}]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide
Traditional Name2-[(4S,10S,13S,16S,20S,23S,26S,29S)-23-[(2S)-butan-2-yl]-13-(hydroxymethyl)-29-[(4-hydroxyphenyl)methyl]-16,26-bis(2-methylpropyl)-2,5,11,14,21,24,27-heptaoxo-18,31-dithia-3,6,12,15,22,25,28,33,34-nonaazatetracyclo[28.2.1.1^{17,20}.0^{6,10}]tetratriaconta-1(32),17(34),30(33)-trien-4-yl]acetamide
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)C2CSC(=N2)C(CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)C2=CSC(=N2)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(C)C)NC1=O
InChI Identifier
InChI=1S/C45H64N10O10S2/c1-7-24(6)36-42(64)47-27(15-22(2)3)37(59)49-29(17-25-10-12-26(57)13-11-25)44-52-32(20-67-44)39(61)50-30(18-35(46)58)45(65)55-14-8-9-34(55)41(63)51-31(19-56)38(60)48-28(16-23(4)5)43-53-33(21-66-43)40(62)54-36/h10-13,20,22-24,27-31,33-34,36,56-57H,7-9,14-19,21H2,1-6H3,(H2,46,58)(H,47,64)(H,48,60)(H,49,59)(H,50,61)(H,51,63)(H,54,62)/t24-,27-,28?,29-,30-,31-,33?,34-,36-/m0/s1
InChI KeyGDDNCLFCDXEDQH-SMPBOSNQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya majusculaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Cyclic alpha peptide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • 2-heteroaryl carboxamide
    • 

  • Thiazolecarboxylic acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Imidothiolactone
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Heteroaromatic compound
    • 

  • Meta-thiazoline
    • 

  • Thiazole
    • 

  • Azole
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Primary carboxylic acid amide
    • 

  • Secondary carboxylic acid amide
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.71ALOGPS
logP0.63ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area303.71 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity247.75 m³·mol⁻¹ChemAxon
Polarizability99.22 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA016277  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8947574  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10772259  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mitchell SS, Faulkner DJ, Rubins K, Bushman FD: Dolastatin 3 and two novel cyclic peptides from a palauan collection of Lyngbya majuscula. J Nat Prod. 2000 Feb;63(2):279-82. doi: 10.1021/np990353f. [PubMed:10691729  ]