NP-MRD: Showing NP-Card for (3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol (NP0288980)

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Record Information

Version

2.0

Created at

2022-09-09 18:56:44 UTC

Updated at

2022-09-09 18:56:44 UTC

NP-MRD ID

NP0288980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

Description

Pohlianin C belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol was first documented in 2014 (PMID: 24813731). Based on a literature review very few articles have been published on Pohlianin C (PMID: 30345754).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220562D          

 57 59  0  0  1  0            999 V2000
   -0.1432    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    3.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    3.3206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0003    2.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.4852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -1.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -2.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -0.9542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1354   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    2.8935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2605    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    2.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    4.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    3.9039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7990    4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    5.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    3.3206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    4.5581    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  0  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  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  4  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  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  4  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  2  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  4  0  0  0
M  END

     RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
   -5.0363    2.4157    3.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419    3.4548    2.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9278    2.3541    0.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9249    0.0426    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048   -0.4641    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468   -1.0418    0.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2718   -1.2805   -1.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3846   -0.0418   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239   -2.0455   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6484   -1.5660   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6259   -3.2582    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -4.2772    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7580   -4.9805   -0.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0817   -5.0431   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3146   -3.3681    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0381   -0.3999    0.8867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.3972    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.3077    2.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    1.6306    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.3935   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    1.6360   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    0.6193   -1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9159   -1.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8345    4.0020   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    5.3071   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3747    0.3843   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6727   -0.3715    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864   -1.4816   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1268   -2.3584   -2.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0542   -1.0801   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092220562D          

 57 59  0  0  1  0            999 V2000
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    5.4209   -3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8012   -0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
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 33 35  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  2  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0288980

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N8O9/c1-6-23(3)33-38(55)45-29(19-27-16-12-9-13-17-27)37(54)43-22-31(51)44-28(18-26-14-10-8-11-15-26)36(53)42-20-30(50)41-21-32(52)46-35(25(5)49)40(57)48-34(24(4)7-2)39(56)47-33/h8-17,23-25,28-29,33-35,49H,6-7,18-22H2,1-5H3,(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,45,55)(H,46,52)(H,47,56)(H,48,57)/t23?,24?,25?,28-,29-,33+,34-,35-/m0/s1

> <INCHI_KEY>
WXWINKBXSHKMAQ-XJDRWWRCSA-N

> <FORMULA>
C40H56N8O9

> <MOLECULAR_WEIGHT>
792.935

> <EXACT_MASS>
792.417025415

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.98237031513682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12S,21S)-3,21-dibenzyl-6,9-bis(butan-2-yl)-12-(1-hydroxyethyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

> <JCHEM_LOGP>
5.90483387633333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2687296842928513

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.844838306877764

> <JCHEM_POLAR_SURFACE_AREA>
280.94999999999993

> <JCHEM_REFRACTIVITY>
211.46480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12S,21S)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.267   6.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.066   6.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.400   6.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.400   8.508   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.734   6.198   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.734   4.658   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.246   4.260   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.157   5.349   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.848   2.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.360   2.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.729   3.463   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.038   0.886   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.937   1.683   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.167   0.350   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.627   0.350   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.937  -0.984   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.477  -0.984   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.875  -2.472   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.786  -3.560   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.363  -2.870   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.452  -1.781   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.785  -2.551   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.785  -4.091   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.119  -1.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.453  -2.551   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.453  -4.091   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.786  -4.861   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.786  -6.401   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.453  -7.171   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.119  -6.401   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.119  -4.861   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.119  -0.241   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.607   0.157   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.696  -0.932   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.005   1.645   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      10.916   2.734   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.686   4.068   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.226   4.068   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.916   5.401   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.686   6.735   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.226   6.735   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.996   8.069   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.536   8.069   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.306   6.735   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.536   5.401   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.996   5.401   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       9.376   5.401   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       8.978   6.889   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.067   7.978   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.490   7.287   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.092   8.775   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.180   9.864   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.604   9.173   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.205  10.661   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       6.401   6.198   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       5.067   6.968   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.067   8.508   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   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50   56                                                       
CONECT   56   55    5   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆N₈O₉

Average Mass

792.9350 Da

Monoisotopic Mass

792.41703 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)CN=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C1O)C(C)O)C(C)CC

InChI Identifier

InChI=1S/C40H56N8O9/c1-6-23(3)33-38(55)45-29(19-27-16-12-9-13-17-27)37(54)43-22-31(51)44-28(18-26-14-10-8-11-15-26)36(53)42-20-30(50)41-21-32(52)46-35(25(5)49)40(57)48-34(24(4)7-2)39(56)47-33/h8-17,23-25,28-29,33-35,49H,6-7,18-22H2,1-5H3,(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,45,55)(H,46,52)(H,47,56)(H,48,57)/t23?,24?,25?,28-,29-,33+,34-,35-/m0/s1

InChI Key

WXWINKBXSHKMAQ-XJDRWWRCSA-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

Not Available

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
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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

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

129900952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ramalho SD, Wang CK, King GJ, Byriel KA, Huang YH, Bolzani VS, Craik DJ: Synthesis, Racemic X-ray Crystallographic, and Permeability Studies of Bioactive Orbitides from Jatropha Species. J Nat Prod. 2018 Nov 26;81(11):2436-2445. doi: 10.1021/acs.jnatprod.8b00447. Epub 2018 Oct 22. [PubMed:30345754 ]
Lawer A, Tai J, Jolliffe KA, Fletcher S, Avery VM, Hunter L: Total synthesis and antiplasmodial activity of pohlianin C and analogues. Bioorg Med Chem Lett. 2014 Jun 15;24(12):2645-7. doi: 10.1016/j.bmcl.2014.04.071. Epub 2014 Apr 29. [PubMed:24813731 ]
LOTUS database [Link]

Showing NP-Card for (3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol (NP0288980)

MOL for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D MOL for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D SDF for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D-SDF for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

PDB for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D PDB for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

SMILES for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

INCHI for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

Structure for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)

3D Structure for NP0288980 ((3s,6r,9s,12s,21s)-3,21-dibenzyl-12-(1-hydroxyethyl)-6,9-bis(sec-butyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosa-1,4,7,10,13,16,19,22-octaen-2,5,8,11,14,17,20,23-octol)