NP-MRD: Showing NP-Card for (+)-Theopapuamide (NP0078114)

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Record Information

Version

2.0

Created at

2022-04-28 23:14:48 UTC

Updated at

2022-04-28 23:14:48 UTC

NP-MRD ID

NP0078114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Theopapuamide

Description

(2S,3S,4R)-2-{[(2R,3S,4S)-4-{[(2R)-3-amino-2-{[(2R,3R,4R,6R)-1,3-dihydroxy-2,4,6-trimethyloctylidene]amino}-1-hydroxypropylidene]amino}-1,2,3,5-tetrahydroxy-5-methylhexylidene]amino}-N-[(3S,6R,9R,12S,15S,18S,21R,24R,25R)-18-(3-aminopropyl)-8,11,17,20,23-pentahydroxy-9-[(S)-(C-hydroxycarbonimidoyl)(methoxy)methyl]-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(C-hydroxycarbonimidoyl)methyl]-21-[(1R)-1-hydroxyethyl]-4,13,25-trimethyl-3,15-bis(2-methylpropyl)-2,5,14-trioxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,16,19,22-pentaen-24-yl]-3,4-dimethylpentanediimidic 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. (+)-Theopapuamide is found in Theonella swinhoei. Based on a literature review very few articles have been published on (2S,3S,4R)-2-{[(2R,3S,4S)-4-{[(2R)-3-amino-2-{[(2R,3R,4R,6R)-1,3-dihydroxy-2,4,6-trimethyloctylidene]amino}-1-hydroxypropylidene]amino}-1,2,3,5-tetrahydroxy-5-methylhexylidene]amino}-N-[(3S,6R,9R,12S,15S,18S,21R,24R,25R)-18-(3-aminopropyl)-8,11,17,20,23-pentahydroxy-9-[(S)-(C-hydroxycarbonimidoyl)(methoxy)methyl]-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(C-hydroxycarbonimidoyl)methyl]-21-[(1R)-1-hydroxyethyl]-4,13,25-trimethyl-3,15-bis(2-methylpropyl)-2,5,14-trioxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,16,19,22-pentaen-24-yl]-3,4-dimethylpentanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201142D          

109109  0  0  1  0            999 V2000
  -11.5078    8.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7284    8.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3727    8.2322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0025    7.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1630    6.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5219    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9266    6.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0379    5.6811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.8015    5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4538    5.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9129    4.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6765    4.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7878    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5514    3.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9902   10.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5735    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886    8.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7143    7.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4291    7.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.5714    8.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

232232  0  0  0  0  0  0  0  0999 V2000
   19.0418   -1.3547    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573   -0.0849    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0577   -0.3187    2.2980 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7512   -0.6441    3.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1746    0.8163    2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3411    1.4396    1.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1010    2.0283    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1438    0.6078    1.1898 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0407    2.1613    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6683    1.0585    2.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201142D          

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 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 20 54  1  0  0  0  0
 17 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 13 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
  9 63  1  6  0  0  0
 63 64  1  0  0  0  0
 63 65  1  1  0  0  0
  5 66  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 72 73  1  1  0  0  0
 72 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 69 77  1  1  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 82 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  2  0  0  0  0
 88 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 90 93  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
100103  1  6  0  0  0
 98104  1  6  0  0  0
 97105  1  1  0  0  0
 96106  1  6  0  0  0
 81107  1  6  0  0  0
 80108  1  6  0  0  0
  4109  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CN)C(=O)N[C@@H]([C@H](O)[C@@H](O)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](NC1=O)[C@@H](C)O)[C@H](OC)C(N)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C69H123N17O23/c1-18-31(6)26-32(7)50(90)35(10)57(95)79-41(28-71)59(97)84-54(69(13,14)107)51(91)52(92)65(103)80-46(33(8)34(9)55(74)93)61(99)82-48-37(12)109-68(106)43(25-30(4)5)86(16)67(105)40(27-45(73)89)78-64(102)49(53(108-17)56(75)94)83-60(98)42(21-22-44(72)88)85(15)66(104)39(24-29(2)3)77-58(96)38(20-19-23-70)76-62(100)47(36(11)87)81-63(48)101/h29-43,46-54,87,90-92,107H,18-28,70-71H2,1-17H3,(H2,72,88)(H2,73,89)(H2,74,93)(H2,75,94)(H,76,100)(H,77,96)(H,78,102)(H,79,95)(H,80,103)(H,81,101)(H,82,99)(H,83,98)(H,84,97)/t31-,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,46+,47-,48-,49-,50-,51-,52-,53+,54+/m1/s1

> <INCHI_KEY>
SMXZYGUPQGGYNP-MBNVAABASA-N

> <FORMULA>
C69H123N17O23

> <MOLECULAR_WEIGHT>
1558.839

> <EXACT_MASS>
1557.897773289

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
232

> <JCHEM_AVERAGE_POLARIZABILITY>
161.31150347848967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-2-[(2R,3S,4S)-4-[(2R)-3-amino-2-[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanamido]propanamido]-2,3,5-trihydroxy-5-methylhexanamido]-N-[(3S,6R,9R,12S,15S,18S,21R,24R,25R)-18-(3-aminopropyl)-9-[(S)-carbamoyl(methoxy)methyl]-12-(2-carbamoylethyl)-6-(carbamoylmethyl)-21-[(1R)-1-hydroxyethyl]-4,13,25-trimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]-3,4-dimethylpentanediamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-8.600592505666665

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.583417767589962

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.156700607787652

> <JCHEM_PKA_STRONGEST_BASIC>
9.603692115003593

> <JCHEM_POLAR_SURFACE_AREA>
663.5999999999999

> <JCHEM_REFRACTIVITY>
385.74459999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-2-[(2R,3S,4S)-4-[(2R)-3-amino-2-[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanamido]propanamido]-2,3,5-trihydroxy-5-methylhexanamido]-N-[(3S,6R,9R,12S,15S,18S,21R,24R,25R)-18-(3-aminopropyl)-9-[(S)-carbamoyl(methoxy)methyl]-12-(2-carbamoylethyl)-6-(carbamoylmethyl)-21-[(1R)-1-hydroxyethyl]-4,13,25-trimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]-3,4-dimethylpentanediamide

> <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     -21.481  16.678   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -21.893  15.194   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0     -19.945  16.792   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -19.362  15.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.538  14.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.838  12.714   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -19.641  11.744   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0     -22.263  12.131   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -22.471  10.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -23.896  10.022   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -25.114  10.965   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0     -24.104   8.496   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -25.529   7.913   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -25.737   6.387   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -24.520   5.444   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0     -27.163   5.804   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -28.380   6.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -29.806   6.164   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -30.013   4.638   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -31.023   7.107   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -30.815   8.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -29.390   9.216   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -28.172   8.273   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0     -29.182  10.742   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -27.757  11.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -27.549  12.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -27.980  14.329   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0     -26.124  13.433   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -25.916  14.959   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -24.490  15.542   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -23.273  14.599   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0     -24.283  17.068   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -22.857  17.651   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.682  19.181   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.270  19.795   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.095  21.325   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -20.032  18.879   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -25.500  18.011   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.133  15.902   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.925  17.428   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -28.143  18.371   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0     -26.115  18.738   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0     -28.974  12.267   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -30.400  11.685   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -30.608  10.159   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0     -31.617  12.627   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0     -28.766  13.793   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -29.984  14.736   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -32.033   9.576   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -33.458   8.993   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -34.676   9.936   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -34.468  11.461   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0     -36.101   9.353   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0     -32.449   6.524   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -28.588   5.221   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -27.370   4.278   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.945   4.861   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.578   2.752   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -24.312   6.970   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -22.886   7.553   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.669   6.610   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0     -21.877   5.084   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0     -21.253   9.662   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -19.828  10.245   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -21.461   8.136   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0     -19.204  13.602   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0     -17.871  14.372   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -16.965  15.618   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -16.537  13.602   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -16.537  12.062   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -17.871  11.292   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -15.203  11.292   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -13.870  12.062   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -15.203   9.752   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -13.870   8.982   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0     -16.537   8.982   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0     -15.203  14.372   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0     -13.870  13.602   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -12.964  12.356   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -12.536  14.372   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.202  13.602   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -9.868  14.372   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -9.868  15.912   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -8.328  15.912   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -11.408  15.912   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -9.868  17.452   0.000  0.00  0.00           O+0
HETATM   87  N   UNK     0      -8.535  13.602   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      -7.201  14.372   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      -7.201  15.912   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -5.867  13.602   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -5.867  12.062   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0      -7.201  11.292   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      -4.534  14.372   0.000  0.00  0.00           N+0
HETATM   94  C   UNK     0      -3.200  13.602   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      -3.200  12.062   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      -1.866  14.372   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -0.533  13.602   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       0.801  14.372   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       2.135  13.602   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       3.468  14.372   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       4.802  13.602   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       6.136  14.372   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       3.468  15.912   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       0.801  15.912   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      -0.533  12.062   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      -1.866  15.912   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0     -11.202  12.062   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0     -12.536  15.912   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0     -17.867  15.001   0.000  0.00  0.00           C+0
CONECT    1    2    3   33                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5  109                                                  
CONECT    5    4    6   66                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   63                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   59                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   55                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   54                                                  
CONECT   21   20   22   49                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   43                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32    1   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32                                                            
CONECT   39   29   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   25   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47                                                            
CONECT   49   21   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   20                                                            
CONECT   55   17   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   13   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63    9   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66    5   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   77                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   69   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81  108                                                  
CONECT   81   80   82  107                                                  
CONECT   82   81   83   87                                                  
CONECT   83   82   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83                                                            
CONECT   87   82   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91   93                                                  
CONECT   91   90   92                                                       
CONECT   92   91                                                            
CONECT   93   90   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   97  106                                                  
CONECT   97   96   98  105                                                  
CONECT   98   97   99  104                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  103                                                  
CONECT  101  100  102                                                       
CONECT  102  101                                                            
CONECT  103  100                                                            
CONECT  104   98                                                            
CONECT  105   97                                                            
CONECT  106   96                                                            
CONECT  107   81                                                            
CONECT  108   80                                                            
CONECT  109    4                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  218    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₉H₁₂₃N₁₇O₂₃

Average Mass

1558.8390 Da

Monoisotopic Mass

1557.89777 Da

IUPAC Name

(2S,3S,4R)-2-[(2R,3S,4S)-4-[(2R)-3-amino-2-[(2R,3R,4R,6R)-3-hydroxy-2,4,6-trimethyloctanamido]propanamido]-2,3,5-trihydroxy-5-methylhexanamido]-N-[(3S,6R,9R,12S,15S,18S,21R,24R,25R)-18-(3-aminopropyl)-9-[(S)-carbamoyl(methoxy)methyl]-12-(2-carbamoylethyl)-6-(carbamoylmethyl)-21-[(1R)-1-hydroxyethyl]-4,13,25-trimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]-3,4-dimethylpentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CN)C(=O)N[C@@H]([C@H](O)[C@@H](O)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](NC1=O)[C@@H](C)O)[C@H](OC)C(N)=O)C(C)(C)O

InChI Identifier

InChI=1S/C69H123N17O23/c1-18-31(6)26-32(7)50(90)35(10)57(95)79-41(28-71)59(97)84-54(69(13,14)107)51(91)52(92)65(103)80-46(33(8)34(9)55(74)93)61(99)82-48-37(12)109-68(106)43(25-30(4)5)86(16)67(105)40(27-45(73)89)78-64(102)49(53(108-17)56(75)94)83-60(98)42(21-22-44(72)88)85(15)66(104)39(24-29(2)3)77-58(96)38(20-19-23-70)76-62(100)47(36(11)87)81-63(48)101/h29-43,46-54,87,90-92,107H,18-28,70-71H2,1-17H3,(H2,72,88)(H2,73,89)(H2,74,93)(H2,75,94)(H,76,100)(H,77,96)(H,78,102)(H,79,95)(H,80,103)(H,81,101)(H,82,99)(H,83,98)(H,84,97)/t31-,32-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,46+,47-,48-,49-,50-,51-,52-,53+,54+/m1/s1

InChI Key

SMXZYGUPQGGYNP-MBNVAABASA-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
Theonella swinhoei	-	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Tertiary alcohol
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.03	ALOGPS
logP	-8.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	663.6 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	385.74 m³·mol⁻¹	ChemAxon
Polarizability	161.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163071182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Theopapuamide (NP0078114)

MOL for NP0078114 ((+)-Theopapuamide)

3D MOL for NP0078114 ((+)-Theopapuamide)

3D SDF for NP0078114 ((+)-Theopapuamide)

3D-SDF for NP0078114 ((+)-Theopapuamide)

PDB for NP0078114 ((+)-Theopapuamide)

3D PDB for NP0078114 ((+)-Theopapuamide)

SMILES for NP0078114 ((+)-Theopapuamide)

INCHI for NP0078114 ((+)-Theopapuamide)

Structure for NP0078114 ((+)-Theopapuamide)

3D Structure for NP0078114 ((+)-Theopapuamide)