NP-MRD: Showing NP-Card for (+)-Polydiscamide C (NP0076998)

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Record Information

Version

2.0

Created at

2022-04-28 22:10:29 UTC

Updated at

2022-04-28 22:10:29 UTC

NP-MRD ID

NP0076998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Polydiscamide C

Description

2-[(3R,6R,7S,10S,13R,18aS)-7-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3,3-dimethylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-sulfopropylidene]amino}-1,11-dihydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-6,9-dimethyl-4,8,14-trioxo-13-(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic 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. (+)-Polydiscamide C is found in Ircinia sp. Based on a literature review very few articles have been published on 2-[(3R,6R,7S,10S,13R,18aS)-7-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3,3-dimethylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-sulfopropylidene]amino}-1,11-dihydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-6,9-dimethyl-4,8,14-trioxo-13-(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200102D          

115120  0  0  1  0            999 V2000
    4.0978  -14.9690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0812  -16.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2617  -16.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700  -15.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339  -17.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143  -17.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7865  -17.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782  -18.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669  -18.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752  -17.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4263  -13.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5647   -7.9845    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 12  1  1  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
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 12 29  1  0  0  0  0
  9 30  1  1  0  0  0
 30 31  1  0  0  0  0
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  5 33  1  1  0  0  0
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M  END

     RDKit          3D

222227  0  0  0  0  0  0  0  0999 V2000
    0.5518    2.2821   -9.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001    2.7806   -8.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    2.2773   -8.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    1.0620   -8.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    2.9180   -7.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    3.5966   -6.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    2.5711   -5.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    3.2786   -4.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    2.5009   -3.2208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0916    3.4511   -2.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    3.1342   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    2.0176   -1.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200102D          

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105106  1  0  0  0  0
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107108  1  0  0  0  0
108109  2  0  0  0  0
108110  1  0  0  0  0
 42111  1  0  0  0  0
111112  1  0  0  0  0
112113  2  0  0  0  0
112114  2  0  0  0  0
112115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(Br)C=C1)NC(=O)[C@@H](C)NC=O)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)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C74H107BrN18O21S/c1-11-74(8,9)59(90-67(105)56(37(2)3)87-66(104)53-21-15-29-92(53)69(107)48(84-60(98)39(6)81-36-94)31-41-22-24-43(75)25-23-41)68(106)83-47(32-42-34-80-45-18-13-12-17-44(42)45)62(100)82-46(19-14-28-79-73(77)78)61(99)86-50(35-115(111,112)113)63(101)89-58-40(7)114-72(110)49(33-55(96)97)85-65(103)52-20-16-30-93(52)71(109)57(38(4)5)88-64(102)51(26-27-54(76)95)91(10)70(58)108/h12-13,17-18,22-25,34,36-40,46-53,56-59,80H,11,14-16,19-21,26-33,35H2,1-10H3,(H2,76,95)(H,81,94)(H,82,100)(H,83,106)(H,84,98)(H,85,103)(H,86,99)(H,87,104)(H,88,102)(H,89,101)(H,90,105)(H,96,97)(H4,77,78,79)(H,111,112,113)/t39-,40-,46+,47-,48+,49-,50-,51+,52+,53+,56-,57-,58+,59-/m1/s1

> <INCHI_KEY>
YNHITCSQSRKQHK-TWLJATCXSA-N

> <FORMULA>
C74H107BrN18O21S

> <MOLECULAR_WEIGHT>
1696.74

> <EXACT_MASS>
1694.676227

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
166.98684064131945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,6R,7S,10S,13R,18aS)-7-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[(2R)-2-formamidopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3,3-dimethylpentanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-3-sulfopropanamido]-10-(2-carbamoylethyl)-6,9-dimethyl-1,4,8,11,14-pentaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
-3.2291555457946446

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3867564258367127

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3097507977659255

> <JCHEM_PKA_STRONGEST_BASIC>
11.951801161305761

> <JCHEM_POLAR_SURFACE_AREA>
590.68

> <JCHEM_REFRACTIVITY>
421.7093000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6R,7S,10S,13R,18aS)-7-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[(2R)-2-formamidopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3,3-dimethylpentanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-3-sulfopropanamido]-10-(2-carbamoylethyl)-13-isopropyl-6,9-dimethyl-1,4,8,11,14-pentaoxo-decahydro-2H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.649 -27.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.179 -27.766   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.791 -26.352   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      10.097 -29.002   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.485 -30.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.955 -30.592   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.037 -29.355   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.343 -32.005   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.813 -32.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.201 -33.595   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.119 -34.832   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.672 -33.772   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.754 -32.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.366 -31.122   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.895 -30.945   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.448 -29.885   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.060 -28.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.590 -28.295   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.507 -29.532   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.201 -26.882   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.731 -26.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.396 -25.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.142 -27.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.612 -27.412   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000 -28.825   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.306 -26.176   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.294 -33.026   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.310 -34.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.779 -35.027   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.731 -33.418   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.067 -34.921   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.261 -33.242   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.403 -31.652   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.933 -31.475   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.851 -32.712   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.239 -34.125   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      14.380 -32.535   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.627 -28.825   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.261 -26.529   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.343 -25.292   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.002 -24.536   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.955 -23.879   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       7.037 -22.643   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.649 -21.229   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.179 -21.053   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.731 -19.993   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       5.201 -20.170   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       4.284 -18.933   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.895 -17.520   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.754 -19.110   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.836 -17.873   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       0.306 -18.050   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.306 -19.463   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.612 -16.813   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -2.142 -16.990   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -3.060 -15.753   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.448 -14.340   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.590 -15.930   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      -5.507 -14.693   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      -7.037 -14.870   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.649 -16.283   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -7.955 -13.633   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -9.495 -13.649   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      -9.986 -12.190   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.749 -11.272   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -7.494 -12.164   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -10.387 -14.904   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -9.747 -16.305   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -11.921 -14.759   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -12.561 -13.359   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -14.094 -13.213   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -14.987 -14.469   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -16.520 -14.323   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -17.161 -12.923   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -16.268 -11.668   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -14.735 -11.813   0.000  0.00  0.00           C+0
HETATM   77 Br   UNK     0     -18.694 -12.778   0.000  0.00  0.00          Br+0
HETATM   78  N   UNK     0     -12.813 -16.014   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0     -14.346 -15.869   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -15.688 -15.113   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -15.238 -17.124   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0     -16.772 -16.979   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0     -17.664 -18.234   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -19.197 -18.089   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0     -14.598 -18.524   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -5.201 -17.343   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -4.284 -18.580   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -6.731 -17.520   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       1.413 -16.012   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -1.413 -14.788   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       0.612 -13.987   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -0.306 -12.750   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       2.142 -20.523   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       3.060 -21.759   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       4.600 -21.744   0.000  0.00  0.00           C+0
HETATM   97  N   UNK     0       5.090 -23.203   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0       3.854 -24.121   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       2.599 -23.229   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       1.198 -23.870   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       1.053 -25.403   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       2.308 -26.295   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       3.709 -25.654   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       7.343 -18.580   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       8.873 -18.403   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       9.485 -16.990   0.000  0.00  0.00           C+0
HETATM  107  N   UNK     0      11.015 -16.813   0.000  0.00  0.00           N+0
HETATM  108  C   UNK     0      11.627 -15.400   0.000  0.00  0.00           C+0
HETATM  109  N   UNK     0      13.157 -15.223   0.000  0.00  0.00           N+0
HETATM  110  N   UNK     0      10.709 -14.163   0.000  0.00  0.00           N+0
HETATM  111  C   UNK     0       9.485 -23.703   0.000  0.00  0.00           C+0
HETATM  112  S   UNK     0      10.097 -22.289   0.000  0.00  0.00           S+0
HETATM  113  O   UNK     0       8.684 -21.677   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      10.709 -20.876   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      11.510 -22.901   0.000  0.00  0.00           O+0
CONECT    1    2   21   39                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    1   22                                                  
CONECT   22   21                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   12                                                       
CONECT   30    9   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    4                                                            
CONECT   39    1   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  111                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  104                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   94                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   89                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   86                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   66                                                  
CONECT   63   62   64   67                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   62                                                       
CONECT   67   63   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   78                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   74   76                                                       
CONECT   76   75   71                                                       
CONECT   77   74                                                            
CONECT   78   69   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   85                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   81                                                            
CONECT   86   58   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   54   90   91   92                                             
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   89   93                                                       
CONECT   93   92                                                            
CONECT   94   50   95                                                       
CONECT   95   94   96   99                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  103                                                  
CONECT   99   98   95  100                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102   98                                                       
CONECT  104   46  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108                                                            
CONECT  111   42  112                                                       
CONECT  112  111  113  114  115                                             
CONECT  113  112                                                            
CONECT  114  112                                                            
CONECT  115  112                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  240    0
END

View in JSmol

Synonyms

Value	Source
2-[(3R,6R,7S,10S,13R,18AS)-7-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3,3-dimethylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-sulfopropylidene]amino}-1,11-dihydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-6,9-dimethyl-4,8,14-trioxo-13-(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-F]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetate	Generator
2-[(3R,6R,7S,10S,13R,18AS)-7-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3,3-dimethylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-sulphopropylidene]amino}-1,11-dihydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-6,9-dimethyl-4,8,14-trioxo-13-(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-F]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetate	Generator
2-[(3R,6R,7S,10S,13R,18AS)-7-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-({[(2S)-1-[(2S)-3-(4-bromophenyl)-2-{[(2R)-1-hydroxy-2-[(hydroxymethylidene)amino]propylidene]amino}propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3,3-dimethylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-sulphopropylidene]amino}-1,11-dihydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-6,9-dimethyl-4,8,14-trioxo-13-(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-F]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid	Generator

Chemical Formula

C₇₄H₁₀₇BrN₁₈O₂₁S

Average Mass

1696.7400 Da

Monoisotopic Mass

1694.67623 Da

IUPAC Name

2-[(3R,6R,7S,10S,13R,18aS)-7-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[(2R)-2-formamidopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3,3-dimethylpentanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-3-sulfopropanamido]-10-(2-carbamoylethyl)-6,9-dimethyl-1,4,8,11,14-pentaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid

Traditional Name

[(3R,6R,7S,10S,13R,18aS)-7-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[(2R)-2-formamidopropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3,3-dimethylpentanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanamido]-3-sulfopropanamido]-10-(2-carbamoylethyl)-13-isopropyl-6,9-dimethyl-1,4,8,11,14-pentaoxo-decahydro-2H-pyrrolo[2,1-f]1-oxa-4,7,10,13-tetraazacyclohexadecan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCC(C)(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(Br)C=C1)NC(=O)[C@@H](C)NC=O)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)[C@@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C1=O)C(C)C

InChI Identifier

InChI=1S/C74H107BrN18O21S/c1-11-74(8,9)59(90-67(105)56(37(2)3)87-66(104)53-21-15-29-92(53)69(107)48(84-60(98)39(6)81-36-94)31-41-22-24-43(75)25-23-41)68(106)83-47(32-42-34-80-45-18-13-12-17-44(42)45)62(100)82-46(19-14-28-79-73(77)78)61(99)86-50(35-115(111,112)113)63(101)89-58-40(7)114-72(110)49(33-55(96)97)85-65(103)52-20-16-30-93(52)71(109)57(38(4)5)88-64(102)51(26-27-54(76)95)91(10)70(58)108/h12-13,17-18,22-25,34,36-40,46-53,56-59,80H,11,14-16,19-21,26-33,35H2,1-10H3,(H2,76,95)(H,81,94)(H,82,100)(H,83,106)(H,84,98)(H,85,103)(H,86,99)(H,87,104)(H,88,102)(H,89,101)(H,90,105)(H,96,97)(H4,77,78,79)(H,111,112,113)/t39-,40-,46+,47-,48+,49-,50-,51+,52+,53+,56-,57-,58+,59-/m1/s1

InChI Key

YNHITCSQSRKQHK-TWLJATCXSA-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
Ircinia sp.	Animalia	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
Isoleucine or derivatives
Macrolide lactam
Alpha-amino acid ester
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
N-formyl-alpha amino acid or derivatives
Triptan
N-formyl-alpha-amino acid
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Substituted pyrrole
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrolidine
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Pyrrole
Alkanesulfonic acid
Heteroaromatic compound
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Guanidine
Lactam
Lactone
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidamide
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organobromide
Organosulfur compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organohalogen compound
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	1.74	ALOGPS
logP	-3.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	11.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	590.68 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	421.71 m³·mol⁻¹	ChemAxon
Polarizability	166.99 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

23314570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24769897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Polydiscamide C (NP0076998)

MOL for NP0076998 ((+)-Polydiscamide C)

3D MOL for NP0076998 ((+)-Polydiscamide C)

3D SDF for NP0076998 ((+)-Polydiscamide C)

3D-SDF for NP0076998 ((+)-Polydiscamide C)

PDB for NP0076998 ((+)-Polydiscamide C)

3D PDB for NP0076998 ((+)-Polydiscamide C)

SMILES for NP0076998 ((+)-Polydiscamide C)

INCHI for NP0076998 ((+)-Polydiscamide C)

Structure for NP0076998 ((+)-Polydiscamide C)

3D Structure for NP0076998 ((+)-Polydiscamide C)