NP-MRD: Showing NP-Card for (1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione (NP0324609)

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Record Information

Version

2.0

Created at

2022-09-12 04:47:49 UTC

Updated at

2022-09-12 04:47:49 UTC

NP-MRD ID

NP0324609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione

Description

(1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis[(2S)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]Tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione is found in Gypsophila arabica. Based on a literature review very few articles have been published on (1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis[(2S)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]Tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206472D          

 59 63  0  0  1  0            999 V2000
    0.3663    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7672    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.6484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8096    1.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.3581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7295   -0.4626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4821   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   -0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6778    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5330    2.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694    3.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2821    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465    4.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    5.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318    5.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0266    6.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    5.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    5.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0306    5.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2967    5.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    4.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    3.7280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9549    3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8605    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8867    2.2931    0.0000 O   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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  1  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  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
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  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END

     RDKit          3D

121125  0  0  0  0  0  0  0  0999 V2000
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   -2.4174    4.5887    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    2.5633    0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2632    2.5317   -0.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0423    2.4410   -1.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5538    3.8784   -1.7495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0877    3.8399   -1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122206472D          

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M  END
> <DATABASE_ID>
NP0324609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N=C1O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N8O9/c1-7-23(3)33-39(56)47-34(24(4)8-2)42(59)50-21-11-14-32(50)41(58)49-20-10-12-30(49)37(54)43-25(5)35(52)44-26(6)40(57)48-19-9-13-31(48)38(55)45-29(36(53)46-33)22-27-15-17-28(51)18-16-27/h15-18,23-26,29-34,51H,7-14,19-22H2,1-6H3,(H,43,54)(H,44,52)(H,45,55)(H,46,53)(H,47,56)/t23-,24-,25-,26-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
DYBWMVGRMSFBIF-KIQNSODUSA-N

> <FORMULA>
C42H62N8O9

> <MOLECULAR_WEIGHT>
823.005

> <EXACT_MASS>
822.463975608

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.16111894303124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis[(2S)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0^{3,7}.0^{15,19}]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione

> <JCHEM_LOGP>
4.640754207999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7547976148569746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.274176009529574

> <JCHEM_PKA_STRONGEST_BASIC>
1.7008504623879617

> <JCHEM_POLAR_SURFACE_AREA>
244.10999999999999

> <JCHEM_REFRACTIVITY>
217.84810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,10S,13S,19S,22S,25S,28S)-25,28-bis[(2S)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0^{3,7}.0^{15,19}]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.684   3.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.231   2.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.751   1.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.299   0.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.724   3.077   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.245   2.831   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.401   1.299   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.152   0.398   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.806   0.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.962  -0.864   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.367  -1.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.713  -1.765   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.308  -1.134   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.054   1.570   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.248   0.597   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.002  -0.923   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.688   1.144   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.881   0.171   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.636  -1.349   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.829  -2.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.584  -3.842   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.144  -4.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.899  -5.910   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.950  -3.417   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.196  -1.896   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.933   2.664   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.465   2.821   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.367   1.572   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.096   4.225   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.562   4.697   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.567   6.237   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.872   7.328   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      12.195   5.474   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.168   6.668   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.690   6.904   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.620   8.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.593   9.301   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      11.100   8.353   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      10.944   9.885   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.193  10.786   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.539  10.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.383  12.048   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.290   9.615   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       7.097  10.588   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.342  12.108   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.657  10.040   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.287  10.744   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.195   9.658   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.045   7.877   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.411   8.520   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       3.879   8.364   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.636   9.273   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.249   6.959   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.783   6.488   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.778   4.948   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.473   3.857   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       4.150   5.710   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       3.177   4.517   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.655   4.280   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   17   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   53   58                                                  
CONECT   58   57    5   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂N₈O₉

Average Mass

823.0050 Da

Monoisotopic Mass

822.46398 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N=C1O)[C@@H](C)CC

InChI Identifier

InChI=1S/C42H62N8O9/c1-7-23(3)33-39(56)47-34(24(4)8-2)42(59)50-21-11-14-32(50)41(58)49-20-10-12-30(49)37(54)43-25(5)35(52)44-26(6)40(57)48-19-9-13-31(48)38(55)45-29(36(53)46-33)22-27-15-17-28(51)18-16-27/h15-18,23-26,29-34,51H,7-14,19-22H2,1-6H3,(H,43,54)(H,44,52)(H,45,55)(H,46,53)(H,47,56)/t23-,24-,25-,26-,29-,30-,31-,32-,33-,34-/m0/s1

InChI Key

DYBWMVGRMSFBIF-KIQNSODUSA-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
Gypsophila arabica	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
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.64	ChemAxon
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	244.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	217.85 m³·mol⁻¹	ChemAxon
Polarizability	87.16 Å³	ChemAxon
Number of Rings	5	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

163103918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione (NP0324609)

MOL for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

3D MOL for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

3D SDF for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

3D-SDF for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

PDB for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

3D PDB for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

SMILES for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

INCHI for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

Structure for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)

3D Structure for NP0324609 ((1s,7s,10s,13s,19s,22s,25s,28s)-25,28-bis[(2s)-butan-2-yl]-8,11,20,23,26-pentahydroxy-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-3,9,12,15,21,24,27,30-octaazatetracyclo[28.3.0.0³,⁷.0¹⁵,¹⁹]tritriaconta-8,11,20,23,26-pentaene-2,14,29-trione)