NP-MRD: Showing NP-Card for (3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one (NP0235088)

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Record Information

Version

2.0

Created at

2022-09-06 17:31:05 UTC

Updated at

2022-09-06 17:31:05 UTC

NP-MRD ID

NP0235088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one

Description

Curcacycline B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one is found in Jatropha curcas. Based on a literature review very few articles have been published on Curcacycline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219312D          

 61 62  0  0  1  0            999 V2000
   13.5242   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7158   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544   -1.3379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0013   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6460   -1.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3846   -0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8130   -0.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    1.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7312    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5472    2.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    2.6722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5206    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3366    3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6392    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8499    2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4019    2.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6176    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4259    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5013   -3.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986   -3.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0991   -1.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605   -2.5732    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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 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  1  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 59 60  2  0  0  0  0
  5 60  1  0  0  0  0
 60 61  1  4  0  0  0
M  END

     RDKit          3D

134135  0  0  0  0  0  0  0  0999 V2000
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 33107  1  0
M  END


  Mrv1652309062219312D          

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 59 60  2  0  0  0  0
  5 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0235088

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H73N9O10/c1-11-25(9)34-40(59)47-28(17-23(5)6)37(56)43-19-32(53)45-30(21-52)42(61)51-15-13-14-31(51)39(58)50-35(26(10)12-2)41(60)48-29(18-24(7)8)38(57)46-27(16-22(3)4)36(55)44-20-33(54)49-34/h22-31,34-35,52H,11-21H2,1-10H3,(H,43,56)(H,44,55)(H,45,53)(H,46,57)(H,47,59)(H,48,60)(H,49,54)(H,50,58)/t25-,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1

> <INCHI_KEY>
IWKWVRMBZLGYAK-WAJLRALXSA-N

> <FORMULA>
C42H73N9O10

> <MOLECULAR_WEIGHT>
864.099

> <EXACT_MASS>
863.548039587

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.44107326401964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,18S,24S,29aS)-3,15-bis[(2S)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one

> <JCHEM_LOGP>
6.242847407999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4710593577145743

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.050892366992557

> <JCHEM_POLAR_SURFACE_AREA>
301.26000000000005

> <JCHEM_REFRACTIVITY>
228.30920000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,18S,24S,29aS)-3,15-bis[(2S)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      25.245  -4.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.736  -3.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.248  -2.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.269  -1.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.739  -2.190   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      21.251  -0.729   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.605   0.005   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.918  -0.800   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      22.646   1.545   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      21.333   2.350   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      21.898   3.782   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.421   4.009   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.940   4.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.505   6.421   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.028   6.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.593   8.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.986   5.442   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      19.417   4.761   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.929   6.222   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.950   7.375   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.420   6.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.932   7.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.953   9.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.465  10.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.462   8.835   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      16.399   5.376   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.086   6.182   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.127   7.721   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.733   5.447   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.420   6.253   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.066   5.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.461   7.792   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.148   8.597   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      13.692   3.908   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.168   3.681   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.210   4.887   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.603   2.248   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.161   1.710   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.227   0.171   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.011  -0.557   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      12.562   1.043   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.541  -0.110   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.139  -0.748   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.029  -1.571   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.008  -2.724   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.499  -2.416   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      13.538  -1.878   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      13.497  -3.418   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.143  -4.152   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.809  -4.223   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      16.163  -3.489   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      17.121  -4.695   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.556  -6.127   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      18.644  -4.468   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.602  -5.673   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.037  -7.106   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.996  -8.311   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.514  -7.333   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      19.209  -3.035   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      20.718  -3.343   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      21.206  -4.803   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   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60                                                       
CONECT   60   59    5   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₃N₉O₁₀

Average Mass

864.0990 Da

Monoisotopic Mass

863.54804 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)CN=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C(O)CN=C(O)[C@H](CC(C)C)N=C1O)[C@@H](C)CC

InChI Identifier

InChI=1S/C42H73N9O10/c1-11-25(9)34-40(59)47-28(17-23(5)6)37(56)43-19-32(53)45-30(21-52)42(61)51-15-13-14-31(51)39(58)50-35(26(10)12-2)41(60)48-29(18-24(7)8)38(57)46-27(16-22(3)4)36(55)44-20-33(54)49-34/h22-31,34-35,52H,11-21H2,1-10H3,(H,43,56)(H,44,55)(H,45,53)(H,46,57)(H,47,59)(H,48,60)(H,49,54)(H,50,58)/t25-,26-,27-,28-,29-,30-,31-,34-,35-/m0/s1

InChI Key

IWKWVRMBZLGYAK-WAJLRALXSA-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
Jatropha curcas	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

59007808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101702231

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one (NP0235088)

MOL for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D MOL for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D SDF for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D-SDF for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

PDB for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D PDB for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

SMILES for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

INCHI for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

Structure for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D Structure for NP0235088 ((3s,6s,9s,15s,18s,24s,29as)-3,15-bis[(2s)-butan-2-yl]-1,4,7,10,13,16,19,22-octahydroxy-24-(hydroxymethyl)-6,9,18-tris(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)