NP-MRD: Showing NP-Card for 10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid (NP0232820)

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Record Information

Version

2.0

Created at

2022-09-06 14:11:07 UTC

Updated at

2022-09-06 14:11:08 UTC

NP-MRD ID

NP0232820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid

Description

10,11,14,17,23-Pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-(3-methyl-2-oxopentanamido)-9-oxo-N-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]Tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid is found in Arthrinium arundinis. 10,11,14,17,23-Pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-(3-methyl-2-oxopentanamido)-9-oxo-N-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]Tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121516392D          

 49 52  0  0  0  0            999 V2000
   -3.9365   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  4 55  1  0
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  2 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv0541 04121516392D          

 49 52  0  0  0  0            999 V2000
   -3.9365   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -2.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -0.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860    1.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -0.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -1.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -2.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -3.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -2.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342   -1.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2447   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  2  0  0  0  0
 32 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0232820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)C(=O)NC1CC2=CC=C(O)C(=C2)C2=CC=CC3=C2NC(=O)C3(O)C(O)C(NC(=O)C(CC(N)=O)NC1=O)C(=O)NC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)

> <INCHI_KEY>
ZIAXNZCTODBCKW-UHFFFAOYSA-N

> <FORMULA>
C33H38N6O10

> <MOLECULAR_WEIGHT>
678.699

> <EXACT_MASS>
678.264941448

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.55648051136914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.6953815156666668

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.282771726930081

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00912509258726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.747165685423238

> <JCHEM_POLAR_SURFACE_AREA>
266.34999999999997

> <JCHEM_REFRACTIVITY>
173.4373000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -7.348  -1.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.014  -2.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.681  -1.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.681  -0.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.347  -2.627   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.347  -4.167   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.013  -1.857   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.013  -0.317   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.680  -2.627   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.654  -1.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.159  -0.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.260   1.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.481   0.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.904   0.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.105   2.316   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.640   2.437   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.883   3.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.461   2.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.557   4.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.854   5.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.311   6.039   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.471   5.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.174   3.515   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.717   3.016   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.741   1.477   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.212   1.023   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.711  -0.434   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.098   2.283   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.191   3.820   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.985   0.631   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.490   0.958   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.884  -0.905   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       7.203  -2.287   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.046  -3.302   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.816  -4.636   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.587  -3.797   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.788  -5.324   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.566  -6.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.768  -7.788   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       2.144  -5.672   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       3.051  -3.696   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.669  -3.015   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.732  -4.237   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.372  -1.304   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.461  -0.215   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       9.771  -2.791   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      11.258  -3.190   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.657  -4.678   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.144  -5.076   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   23   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   10   43                                                  
CONECT   43   42                                                            
CONECT   44   32   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
10,11,14,17,23-Pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-(3-methyl-2-oxopentanamido)-9-oxo-N-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0,.0,]tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidate	Generator
10,11,14,17,23-Pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-(3-methyl-2-oxopentanamido)-9-oxo-N-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidate	Generator

Chemical Formula

C₃₃H₃₈N₆O₁₀

Average Mass

678.6990 Da

Monoisotopic Mass

678.26494 Da

IUPAC Name

15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)C(=O)NC1CC2=CC=C(O)C(=C2)C2=CC=CC3=C2NC(=O)C3(O)C(O)C(NC(=O)C(CC(N)=O)NC1=O)C(=O)NC=CC

InChI Identifier

InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)

InChI Key

ZIAXNZCTODBCKW-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Arthrinium arundinis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Indole or derivatives
Dihydroindole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Cyclic carboximidic acid
Tertiary alcohol
Carboxamide group
1,2-diol
Ketone
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Polyol
Carboximidic acid
Carboximidic acid derivative
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen 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	0.61	ALOGPS
logP	-0.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	266.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.44 m³·mol⁻¹	ChemAxon
Polarizability	67.56 Å³	ChemAxon
Number of Rings	4	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

72959985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid (NP0232820)

MOL for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

3D MOL for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

3D SDF for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

3D-SDF for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

PDB for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

3D PDB for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

SMILES for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

INCHI for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

Structure for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)

3D Structure for NP0232820 (10,11,14,17,23-pentahydroxy-15-(c-hydroxycarbonimidoylmethyl)-18-(3-methyl-2-oxopentanamido)-9-oxo-n-(prop-1-en-1-yl)-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]tetracosa-1(24),2,4,6,13,16,20,22-octaene-12-carboximidic acid)