NP-MRD: Showing NP-Card for Celogentin J (NP0068754)

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Record Information

Version

2.0

Created at

2022-04-28 14:01:04 UTC

Updated at

2022-04-28 14:01:04 UTC

NP-MRD ID

NP0068754

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Celogentin J

Description

(2S)-2-({[(8R,9R,12R,15R,18R,21R,27S)-12,15-bis[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexahydroxy-9-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1³,⁷.1²⁹,³².0⁴,³³]Hexatriaconta-1(33),3,5,7(36),10,13,16,19,22,25,29(35),30-dodecaen-27-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Celogentin J is found in Celosia argentea . Based on a literature review very few articles have been published on (2S)-2-({[(8R,9R,12R,15R,18R,21R,27S)-12,15-bis[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexahydroxy-9-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1³,⁷.1²⁹,³².0⁴,³³]Hexatriaconta-1(33),3,5,7(36),10,13,16,19,22,25,29(35),30-dodecaen-27-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216012D          

 83 88  0  0  1  0            999 V2000
    0.2112    4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    4.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5962    4.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    3.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    3.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    4.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    4.7516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3499    5.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    5.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    6.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  7  8  1  0  0  0  0
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  4  9  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END

     RDKit          3D

163168  0  0  0  0  0  0  0  0999 V2000
   14.4826   -1.9907    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -3.0152    1.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3736   -3.2278    2.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962   -4.0196    2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0971   -3.3087    2.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0160   -1.1332    0.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484    0.2272    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8218    1.0081    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282216012D          

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   -1.8609    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0796    0.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    2.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9538    3.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    4.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    2.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1062   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    0.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -0.3164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0798   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    1.6079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3985    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 23 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 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
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 15 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 11 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
  1 63  1  0  0  0  0
 63 64  1  1  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 62 67  1  1  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 70 68  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 70 75  1  0  0  0  0
 58 76  1  6  0  0  0
 76 77  1  6  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 54 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 80 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0068754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@@H](NC1=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)=C2)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C54H80N18O11/c1-7-26(5)41-49(79)68-37-21-31-30-14-13-28(40(25(3)4)43(71-46(76)33-15-16-38(73)63-33)51(81)70-42(27(6)8-2)50(80)69-41)19-35(30)65-44(31)72-23-29(62-24-72)20-36(47(77)67-34(52(82)83)12-10-18-60-54(57)58)64-39(74)22-61-45(75)32(66-48(37)78)11-9-17-59-53(55)56/h13-14,19,23-27,32-34,36-37,40-43,65H,7-12,15-18,20-22H2,1-6H3,(H,61,75)(H,63,73)(H,64,74)(H,66,78)(H,67,77)(H,68,79)(H,69,80)(H,70,81)(H,71,76)(H,82,83)(H4,55,56,59)(H4,57,58,60)/t26-,27-,32+,33-,34-,36-,37+,40+,41+,42+,43+/m0/s1

> <INCHI_KEY>
JXUAEBMHMDKXHH-IBPJPAMOSA-N

> <FORMULA>
C54H80N18O11

> <MOLECULAR_WEIGHT>
1157.349

> <EXACT_MASS>
1156.625395468

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
121.55201897168594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(8R,9R,12R,15R,18R,21R,27S)-12,15-bis[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-5.706659170293657

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.694755270939943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2925595738371243

> <JCHEM_PKA_STRONGEST_BASIC>
12.342556126265176

> <JCHEM_POLAR_SURFACE_AREA>
456.60999999999984

> <JCHEM_REFRACTIVITY>
329.0905

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(8R,9R,12R,15R,18R,21R,27S)-12,15-bis[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-8-isopropyl-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       0.394   7.573   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.314   9.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.878   9.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.980   8.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.223   6.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.772   6.573   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.052   5.694   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.480   5.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.598   7.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.297   8.111   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.229   8.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.386  10.329   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.763  11.162   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -3.136  11.395   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.602  11.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.011  12.130   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.644  13.630   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.575  11.835   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.701  10.706   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.647   9.109   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.170   9.371   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.880   7.697   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.765   6.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.016   4.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.114   3.836   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.086   4.973   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.628   4.536   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.526   3.036   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.057   2.615   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.422   5.262   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.095   4.640   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       3.977   5.544   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.503   5.561   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.163   6.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.370   5.095   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.812   5.761   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.012   4.730   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.344   5.544   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      13.696   4.808   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      12.305   7.084   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.250   4.042   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.440   3.064   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.840   2.558   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.189  13.600   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.756  15.226   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.416  16.861   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -0.069  17.737   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -0.554  19.275   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.057  19.608   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       0.486  20.410   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -5.853   7.049   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -6.259   5.351   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.862   5.344   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.842   3.722   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -4.953   2.249   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -3.474   1.312   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.180  -0.231   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.736   1.137   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      -0.149   1.832   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       1.069   3.000   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.583   1.891   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.828   4.512   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.780   6.226   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.789   7.051   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.870   8.326   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.438   6.752   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       3.587   3.786   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       4.282   2.339   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.707   1.754   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       3.413   1.068   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.931  -0.382   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.712  -1.323   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.441  -0.454   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -0.010  -0.972   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0       1.874   1.023   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      -1.603  -0.591   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -2.016  -2.116   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.683  -1.955   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -1.358  -3.339   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -7.419   3.001   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -8.210   1.535   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -9.750   1.490   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -9.045   3.319   0.000  0.00  0.00           C+0
CONECT    1    2    6   63                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26    8   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   15   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   11   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   80                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   76                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   67                                                  
CONECT   63   62    1   64                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   62   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   70                                                       
CONECT   76   58   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78                                                            
CONECT   80   54   81   83                                                  
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   80                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₄H₈₀N₁₈O₁₁

Average Mass

1157.3490 Da

Monoisotopic Mass

1156.62540 Da

IUPAC Name

(2S)-2-{[(8R,9R,12R,15R,18R,21R,27S)-12,15-bis[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-8-(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-{[(8R,9R,12R,15R,18R,21R,27S)-12,15-bis[(2S)-butan-2-yl]-21-(3-carbamimidamidopropyl)-8-isopropyl-10,13,16,19,22,25-hexaoxo-9-[(2S)-5-oxopyrrolidine-2-amido]-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1^{3,7}.1^{29,32}.0^{4,33}]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaen-27-yl]formamido}-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@@H](NC1=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)=C2)[C@@H](C)CC

InChI Identifier

InChI=1S/C54H80N18O11/c1-7-26(5)41-49(79)68-37-21-31-30-14-13-28(40(25(3)4)43(71-46(76)33-15-16-38(73)63-33)51(81)70-42(27(6)8-2)50(80)69-41)19-35(30)65-44(31)72-23-29(62-24-72)20-36(47(77)67-34(52(82)83)12-10-18-60-54(57)58)64-39(74)22-61-45(75)32(66-48(37)78)11-9-17-59-53(55)56/h13-14,19,23-27,32-34,36-37,40-43,65H,7-12,15-18,20-22H2,1-6H3,(H,61,75)(H,63,73)(H,64,74)(H,66,78)(H,67,77)(H,68,79)(H,69,80)(H,70,81)(H,71,76)(H,82,83)(H4,55,56,59)(H4,57,58,60)/t26-,27-,32+,33-,34-,36-,37+,40+,41+,42+,43+/m0/s1

InChI Key

JXUAEBMHMDKXHH-IBPJPAMOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Celosia argentea	Plant	KNApSAcK

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
Arginine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrroline
Pyrrole
Imidazole
Azole
Lactim
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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	0	ALOGPS
logP	-5.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	12.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	456.61 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	329.09 m³·mol⁻¹	ChemAxon
Polarizability	121.55 Å³	ChemAxon
Number of Rings	6	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

162826095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Celogentin J (NP0068754)

MOL for NP0068754 (Celogentin J)

3D MOL for NP0068754 (Celogentin J)

3D SDF for NP0068754 (Celogentin J)

3D-SDF for NP0068754 (Celogentin J)

PDB for NP0068754 (Celogentin J)

3D PDB for NP0068754 (Celogentin J)

SMILES for NP0068754 (Celogentin J)

INCHI for NP0068754 (Celogentin J)

Structure for NP0068754 (Celogentin J)

3D Structure for NP0068754 (Celogentin J)