NP-MRD: Showing NP-Card for (3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol (NP0192750)

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Record Information

Version

2.0

Created at

2022-09-04 10:02:06 UTC

Updated at

2022-09-04 10:02:06 UTC

NP-MRD ID

NP0192750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

Description

Nocardiotide A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol was first documented in 2018 (PMID: 30134565). Based on a literature review very few articles have been published on Nocardiotide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212022D          

 56 60  0  0  1  0            999 V2000
    4.5574    7.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    8.4824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2406    9.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    7.8693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1365    8.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    8.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    9.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    8.9970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8197    9.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   10.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   10.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   11.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   11.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   12.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   12.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   12.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   11.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   11.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    8.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    8.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    9.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    7.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6434    8.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    7.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2376    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    4.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    4.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    4.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2452    3.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    3.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    5.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6043    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    5.6870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7083    5.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    4.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    3.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4623    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    6.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    7.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    6.9132    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  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 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
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 45 53  1  0  0  0  0
 48 53  1  0  0  0  0
 43 54  1  0  0  0  0
 54 55  2  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  4  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
    3.0541   -2.1476   -4.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -1.5960   -3.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5909    0.2956    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.3197    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985   -1.2513   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6949    0.3217    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6872    1.0588    2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.9044    1.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2337    0.4314    0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    1.3448    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543    1.4427    1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0384   -1.9165    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -2.1616    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -1.3805    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521   -2.1208    3.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -3.3766    3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1832   -1.1533    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7052    0.4533    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042212022D          

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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
  7  9  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
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 43 54  1  0  0  0  0
 54 55  2  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0192750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H56N8O6/c1-8-24(6)36-42(56)48-33(18-26-20-43-30-15-11-9-13-28(26)30)38(52)47-32(17-22(2)3)39(53)49-35(23(4)5)41(55)45-25(7)37(51)46-34(40(54)50-36)19-27-21-44-31-16-12-10-14-29(27)31/h9-16,20-25,32-36,43-44H,8,17-19H2,1-7H3,(H,45,55)(H,46,51)(H,47,52)(H,48,56)(H,49,53)(H,50,54)/t24-,25-,32-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
IFGOPJQBSCYFNZ-ROQCHDOVSA-N

> <FORMULA>
C42H56N8O6

> <MOLECULAR_WEIGHT>
768.96

> <EXACT_MASS>
768.432281555

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.66854780777982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,18-bis[(1H-indol-3-yl)methyl]-9-methyl-15-(2-methylpropyl)-12-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

> <JCHEM_LOGP>
3.391686454572157

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-6.612404224993502

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.247781786732824

> <JCHEM_PKA_STRONGEST_BASIC>
14.60678065754172

> <JCHEM_POLAR_SURFACE_AREA>
227.11999999999995

> <JCHEM_REFRACTIVITY>
214.59140000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,18-bis(1H-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.507  14.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.031  15.514   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.525  15.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.049  17.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.495  14.689   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.988  15.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.512  16.474   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.543  17.619   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.006  16.794   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.530  18.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.561  19.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.092  19.242   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.718  20.649   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.574  21.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.574  23.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.240  23.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.907  23.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.907  21.680   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.240  20.910   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.975  15.650   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.531  15.970   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.007  17.435   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.561  14.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.068  15.146   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.085  13.361   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.116  12.217   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.622  12.537   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.640  10.752   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.670   9.608   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.195   8.143   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.177   9.928   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.134  10.432   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.342   8.967   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.688   7.823   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.849   8.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.324   7.182   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.294   6.038   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.770   4.573   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.212   6.358   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.879   9.791   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.385   9.471   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.861   8.007   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.416  10.616   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.922  10.296   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.398   8.831   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.493   7.585   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       7.398   6.339   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       8.863   6.815   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.196   6.045   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.530   6.815   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.530   8.355   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.196   9.125   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.863   8.355   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       4.940  12.080   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       5.970  13.225   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.477  12.905   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   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   54                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   45   48                                                  
CONECT   54   43   55                                                       
CONECT   55   54    5   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆N₈O₆

Average Mass

768.9600 Da

Monoisotopic Mass

768.43228 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,18-bis[(1H-indol-3-yl)methyl]-9-methyl-15-(2-methylpropyl)-12-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

Traditional Name

(3S,6S,9S,12S,15S,18S)-3-[(2S)-butan-2-yl]-6,18-bis(1H-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O)C(C)C

InChI Identifier

InChI=1S/C42H56N8O6/c1-8-24(6)36-42(56)48-33(18-26-20-43-30-15-11-9-13-28(26)30)38(52)47-32(17-22(2)3)39(53)49-35(23(4)5)41(55)45-25(7)37(51)46-34(40(54)50-36)19-27-21-44-31-16-12-10-14-29(27)31/h9-16,20-25,32-36,43-44H,8,17-19H2,1-7H3,(H,45,55)(H,46,51)(H,47,52)(H,48,56)(H,49,53)(H,50,54)/t24-,25-,32-,33-,34-,35-,36-/m0/s1

InChI Key

IFGOPJQBSCYFNZ-ROQCHDOVSA-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
3-alkylindole
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.39	ChemAxon
pKa (Strongest Acidic)	-7.2	ChemAxon
pKa (Strongest Basic)	14.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	227.12 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	214.59 m³·mol⁻¹	ChemAxon
Polarizability	83.67 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

78439887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ibrahim AH, Attia EZ, Hajjar D, Anany MA, Desoukey SY, Fouad MA, Kamel MS, Wajant H, Gulder TAM, Abdelmohsen UR: New Cytotoxic Cyclic Peptide from the Marine Sponge-Associated Nocardiopsis sp. UR67. Mar Drugs. 2018 Aug 21;16(9). pii: md16090290. doi: 10.3390/md16090290. [PubMed:30134565 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol (NP0192750)

MOL for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D MOL for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D SDF for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D-SDF for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

PDB for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D PDB for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

SMILES for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

INCHI for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

Structure for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)

3D Structure for NP0192750 ((3s,6s,9s,12s,15s,18s)-3-[(2s)-butan-2-yl]-6,18-bis(1h-indol-3-ylmethyl)-12-isopropyl-9-methyl-15-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol)