NP-MRD: Showing NP-Card for Corticiamide A (NP0076360)

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Record Information

Version

1.0

Created at

2022-04-28 21:30:27 UTC

Updated at

2022-04-28 21:30:27 UTC

NP-MRD ID

NP0076360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Corticiamide A

Description

(2S)-2-({[(2R)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-5,11,14-trihydroxy-15-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(C-hydroxycarbonimidoyl)methyl]-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,8,17-trioxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,10,13-trien-18-yl]-C-hydroxycarbonimidoyl}-2-sulfoethyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3,3-dimethylpentanimidic 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. Corticiamide A is found in Corticium sp. Based on a literature review very few articles have been published on (2S)-2-({[(2R)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-5,11,14-trihydroxy-15-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(C-hydroxycarbonimidoyl)methyl]-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,8,17-trioxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,10,13-trien-18-yl]-C-hydroxycarbonimidoyl}-2-sulfoethyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3,3-dimethylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223302D          

125130  0  0  1  0            999 V2000
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M  END

     RDKit          3D

237242  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282223302D          

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M  END
> <DATABASE_ID>
NP0076360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CC1=CC=C(Br)C=C1)NC(=O)[C@@H](C)NC=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC2=CC=C(Br)C=C2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C80H112Br2N20O22S/c1-11-80(7,8)65(99-73(115)57-19-15-31-102(57)76(118)54(94-66(108)41(4)90-39-103)33-45-22-26-48(82)27-23-45)75(117)96-62(40(2)3)74(116)93-53(34-46-36-88-50-17-13-12-16-49(46)50)68(110)91-51(18-14-30-87-79(85)86)67(109)95-55(38-125(121,122)123)70(112)98-64-43(6)124-61(107)37-89-71(113)58(35-60(84)106)101(10)77(119)63(42(5)104)97-69(111)52(32-44-20-24-47(81)25-21-44)92-72(114)56(28-29-59(83)105)100(9)78(64)120/h12-13,16-17,20-27,36,39-43,51-58,62-65,88,104H,11,14-15,18-19,28-35,37-38H2,1-10H3,(H2,83,105)(H2,84,106)(H,89,113)(H,90,103)(H,91,110)(H,92,114)(H,93,116)(H,94,108)(H,95,109)(H,96,117)(H,97,111)(H,98,112)(H,99,115)(H4,85,86,87)(H,121,122,123)/t41-,42+,43-,51-,52-,53-,54+,55-,56-,57-,58+,62+,63+,64+,65-/m1/s1

> <INCHI_KEY>
GBNMVMAUEMBTAU-ROOMHFDESA-N

> <FORMULA>
C80H112Br2N20O22S

> <MOLECULAR_WEIGHT>
1897.76

> <EXACT_MASS>
1894.634753

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
237

> <JCHEM_AVERAGE_POLARIZABILITY>
185.65895471075888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-3-(4-bromophenyl)-2-[(2R)-2-formamidopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3,3-dimethylpentanamido]-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-2-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-15-(2-carbamoylethyl)-6-(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-4.272913328731821

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.092884163733434

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3097420616898265

> <JCHEM_PKA_STRONGEST_BASIC>
11.852493086738946

> <JCHEM_POLAR_SURFACE_AREA>
645.7999999999998

> <JCHEM_REFRACTIVITY>
462.7513000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-3-(4-bromophenyl)-2-[(2R)-2-formamidopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3,3-dimethylpentanamido]-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-2-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-15-(2-carbamoylethyl)-6-(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethanesulfonic acid

> <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      -1.157  -8.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.567  -7.400   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.282  -6.551   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.922  -7.511   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.426  -8.969   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.607  -7.483   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.456  -8.767   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.993  -8.675   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.682  -7.297   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.842  -9.960   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.379  -9.867   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.228 -11.152   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.765 -11.059   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.540 -12.530   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.003 -12.622   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.314 -14.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.163 -15.285   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.777 -14.093   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.928 -12.808   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.391 -12.900   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.703 -14.278   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.542 -11.615   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.995 -11.708   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.844 -10.423   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.379 -10.549   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.362 -12.418   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.146 -12.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.683 -13.086   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.372 -14.463   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.523 -15.748   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -3.909 -14.556   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.089 -15.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.937 -16.755   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.475 -16.662   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.324 -17.947   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.635 -19.325   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.098 -19.418   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.249 -18.133   0.000  0.00  0.00           C+0
HETATM   39 Br   UNK     0       6.484 -20.610   0.000  0.00  0.00          Br+0
HETATM   40  C   UNK     0       8.389 -13.815   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.700 -15.192   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.926 -13.722   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.746  -9.157   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.531  -8.582   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.068  -8.490   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.756  -7.112   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       9.510  -9.030   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -3.009  -6.859   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.692  -8.769   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -3.360  -7.381   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.406  -5.842   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.896  -7.265   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -5.563  -5.877   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -4.695  -4.605   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.160  -4.721   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.363  -3.218   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.899  -3.102   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -7.566  -1.714   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.698  -0.442   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -9.102  -1.599   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -9.770  -0.211   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0     -11.305  -0.095   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -12.173  -1.367   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -11.973   1.293   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -11.105   2.565   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -11.773   3.952   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -9.569   2.449   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0     -13.509   1.408   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0     -14.176   2.796   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -13.308   4.068   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -15.712   2.912   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -16.580   1.639   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -17.448   0.367   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -18.984   0.483   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -17.852   2.507   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -15.308   0.771   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0     -16.380   4.299   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0     -15.512   5.571   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -13.976   5.456   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -16.179   6.959   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0     -15.449   8.315   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0     -16.513   9.428   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -17.901   8.761   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -17.695   7.235   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -13.923   8.521   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -12.981   7.303   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0     -13.339   9.946   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -14.280  11.164   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -13.696  12.589   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -14.637  13.808   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -14.053  15.233   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -12.527  15.439   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -11.585  14.220   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -12.169  12.795   0.000  0.00  0.00           C+0
HETATM   95 Br   UNK     0     -11.942  16.863   0.000  0.00  0.00          Br+0
HETATM   96  N   UNK     0     -11.812  10.152   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0     -11.228  11.577   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0     -11.273  13.116   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      -9.702  11.783   0.000  0.00  0.00           C+0
HETATM  100  N   UNK     0      -9.117  13.208   0.000  0.00  0.00           N+0
HETATM  101  C   UNK     0      -7.591  13.414   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      -7.007  14.839   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      -8.760  10.564   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -9.970  -2.871   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -9.302  -4.258   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -10.033  -5.614   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -8.969  -6.728   0.000  0.00  0.00           C+0
HETATM  108  N   UNK     0      -7.581  -6.060   0.000  0.00  0.00           N+0
HETATM  109  C   UNK     0      -7.787  -4.534   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -9.401  -8.206   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0     -10.897  -8.570   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0     -11.961  -7.457   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0     -11.529  -5.979   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -4.495  -1.946   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -2.959  -2.061   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -2.092  -0.789   0.000  0.00  0.00           C+0
HETATM  117  N   UNK     0      -0.556  -0.905   0.000  0.00  0.00           N+0
HETATM  118  C   UNK     0       0.312   0.367   0.000  0.00  0.00           C+0
HETATM  119  N   UNK     0      -0.356   1.755   0.000  0.00  0.00           N+0
HETATM  120  N   UNK     0       1.848   0.252   0.000  0.00  0.00           N+0
HETATM  121  C   UNK     0      -5.764  -8.537   0.000  0.00  0.00           C+0
HETATM  122  S   UNK     0      -7.299  -8.422   0.000  0.00  0.00           S+0
HETATM  123  O   UNK     0      -7.184  -6.886   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      -7.415  -9.957   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -8.835  -8.306   0.000  0.00  0.00           O+0
CONECT    1    2   24   49                                                  
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   44                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23    1   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   18   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   14   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   11                                                            
CONECT   44   10   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    2                                                            
CONECT   49    1   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  121                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57  114                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61  104                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   68                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   64   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   77                                                  
CONECT   72   71   73   75   76                                             
CONECT   73   72   74                                                       
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76   72                                                            
CONECT   77   71   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   84                                                  
CONECT   81   80   82   85                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   80                                                       
CONECT   85   81   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   96                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   94                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93   95                                                  
CONECT   93   92   94                                                       
CONECT   94   93   89                                                       
CONECT   95   92                                                            
CONECT   96   87   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  103                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101                                                            
CONECT  103   99                                                            
CONECT  104   60  105                                                       
CONECT  105  104  106  109                                                  
CONECT  106  105  107  113                                                  
CONECT  107  106  108  110                                                  
CONECT  108  107  109                                                       
CONECT  109  108  105                                                       
CONECT  110  107  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113                                                       
CONECT  113  112  106                                                       
CONECT  114   56  115                                                       
CONECT  115  114  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118                                                       
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
CONECT  121   52  122                                                       
CONECT  122  121  123  124  125                                             
CONECT  123  122                                                            
CONECT  124  122                                                            
CONECT  125  122                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  260    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-({[(2R)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-5,11,14-trihydroxy-15-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(C-hydroxycarbonimidoyl)methyl]-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,8,17-trioxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,10,13-trien-18-yl]-C-hydroxycarbonimidoyl}-2-sulfoethyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3,3-dimethylpentanimidate	Generator
(2S)-2-({[(2R)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-5,11,14-trihydroxy-15-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(C-hydroxycarbonimidoyl)methyl]-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,8,17-trioxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,10,13-trien-18-yl]-C-hydroxycarbonimidoyl}-2-sulphoethyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3,3-dimethylpentanimidate	Generator
(2S)-2-({[(2R)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-5,11,14-trihydroxy-15-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(C-hydroxycarbonimidoyl)methyl]-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,8,17-trioxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,10,13-trien-18-yl]-C-hydroxycarbonimidoyl}-2-sulphoethyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-3,3-dimethylpentanimidic acid	Generator

Chemical Formula

C₈₀H₁₁₂Br₂N₂₀O₂₂S

Average Mass

1897.7600 Da

Monoisotopic Mass

1894.63475 Da

IUPAC Name

(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-3-(4-bromophenyl)-2-[(2R)-2-formamidopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3,3-dimethylpentanamido]-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-2-{[(6S,9S,12R,15R,18S,19R)-12-[(4-bromophenyl)methyl]-15-(2-carbamoylethyl)-6-(carbamoylmethyl)-9-[(1S)-1-hydroxyethyl]-7,16,19-trimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethane-1-sulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CC1=CC=C(Br)C=C1)NC(=O)[C@@H](C)NC=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC2=CC=C(Br)C=C2)NC(=O)[C@@H](CCC(N)=O)N(C)C1=O)[C@H](C)O

InChI Identifier

InChI=1S/C80H112Br2N20O22S/c1-11-80(7,8)65(99-73(115)57-19-15-31-102(57)76(118)54(94-66(108)41(4)90-39-103)33-45-22-26-48(82)27-23-45)75(117)96-62(40(2)3)74(116)93-53(34-46-36-88-50-17-13-12-16-49(46)50)68(110)91-51(18-14-30-87-79(85)86)67(109)95-55(38-125(121,122)123)70(112)98-64-43(6)124-61(107)37-89-71(113)58(35-60(84)106)101(10)77(119)63(42(5)104)97-69(111)52(32-44-20-24-47(81)25-21-44)92-72(114)56(28-29-59(83)105)100(9)78(64)120/h12-13,16-17,20-27,36,39-43,51-58,62-65,88,104H,11,14-15,18-19,28-35,37-38H2,1-10H3,(H2,83,105)(H2,84,106)(H,89,113)(H,90,103)(H,91,110)(H,92,114)(H,93,116)(H,94,108)(H,95,109)(H,96,117)(H,97,111)(H,98,112)(H,99,115)(H4,85,86,87)(H,121,122,123)/t41-,42+,43-,51-,52-,53-,54+,55-,56-,57-,58+,62+,63+,64+,65-/m1/s1

InChI Key

GBNMVMAUEMBTAU-ROOMHFDESA-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
Corticium sp. (in: Fungi)	Fungi	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
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
Indole or derivatives
Indole
N-acylpyrrolidine
Halobenzene
Bromobenzene
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Heteroaromatic compound
Cyclic carboximidic acid
Alkanesulfonic acid
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrolidine
Pyrrole
Secondary alcohol
Lactone
Lactam
Guanidine
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Imine
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	1.99	ALOGPS
logP	-4.3	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	11.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	645.8 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	462.75 m³·mol⁻¹	ChemAxon
Polarizability	185.66 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

163067886

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Corticiamide A (NP0076360)

MOL for NP0076360 (Corticiamide A)

3D MOL for NP0076360 (Corticiamide A)

3D SDF for NP0076360 (Corticiamide A)

3D-SDF for NP0076360 (Corticiamide A)

PDB for NP0076360 (Corticiamide A)

3D PDB for NP0076360 (Corticiamide A)

SMILES for NP0076360 (Corticiamide A)

INCHI for NP0076360 (Corticiamide A)

Structure for NP0076360 (Corticiamide A)

3D Structure for NP0076360 (Corticiamide A)