NP-MRD: Showing NP-Card for 2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid (NP0261027)

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Record Information

Version

2.0

Created at

2022-09-08 03:22:10 UTC

Updated at

2022-09-08 03:22:10 UTC

NP-MRD ID

NP0261027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid

Description

Brachystemin E 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. 2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid is found in Brachystemma calycinum. Based on a literature review very few articles have been published on Brachystemin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205222D          

 64 68  0  0  1  0            999 V2000
    5.4089   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -0.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7307   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    0.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5364    0.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506    0.6660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5986    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    1.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.3377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9948    2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    3.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198    2.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    4.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4352    5.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7623    5.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575    4.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    4.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    5.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    5.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    5.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1557    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166    6.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6046    6.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    7.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    8.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476    8.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272    9.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461    9.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853    8.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057    7.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    5.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    5.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5297    5.8974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7635    5.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    6.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    4.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    4.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1336    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    3.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    0.2087    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  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 42  1  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  4  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  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 62 61  1  4  0  0  0
 62 63  2  0  0  0  0
  5 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
   -4.1273   -5.1102   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -4.4732   -2.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082205222D          

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M  END
> <DATABASE_ID>
NP0261027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H66N10O9/c1-7-25(5)37-43(62)48-23-36(57)54-17-11-15-33(54)42(61)53-38(26(6)8-2)44(63)50-31(20-27-22-47-29-14-10-9-13-28(27)29)39(58)51-32(21-35(46)56)45(64)55-18-12-16-34(55)41(60)49-30(19-24(3)4)40(59)52-37/h9-10,13-14,22,24-26,30-34,37-38,47H,7-8,11-12,15-21,23H2,1-6H3,(H2,46,56)(H,48,62)(H,49,60)(H,50,63)(H,51,58)(H,52,59)(H,53,61)/t25-,26-,30-,31-,32-,33-,34-,37-,38-/m0/s1

> <INCHI_KEY>
IIZLIKHGMWGHPV-OBRBYPSJSA-N

> <FORMULA>
C45H66N10O9

> <MOLECULAR_WEIGHT>
891.084

> <EXACT_MASS>
890.501423745

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57355345930125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,6S,9S,12S,21S,24S,27S)-9,21-bis[(2S)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1H-indol-3-yl)methyl]-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0^{12,16}]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid

> <JCHEM_LOGP>
2.9955926352787974

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2128223469958304

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.067898101904941

> <JCHEM_PKA_STRONGEST_BASIC>
12.66103209689679

> <JCHEM_POLAR_SURFACE_AREA>
296.03000000000003

> <JCHEM_REFRACTIVITY>
247.76020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,6S,9S,12S,21S,24S,27S)-9,21-bis[(2S)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0^{12,16}]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      10.097  -3.277   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.915  -1.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.149  -0.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.564  -1.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.968   0.704   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.201   1.625   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.411   0.672   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.190  -0.852   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.841   1.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.051   0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.830  -1.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.040  -2.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.400  -1.805   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.062   2.767   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      16.591   2.949   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.513   1.715   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.199   4.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.657   4.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.636   6.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.765   7.027   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      16.277   5.597   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.230   6.807   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.748   7.068   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.659   8.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.612   9.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.136   9.226   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      20.090  10.436   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      19.707   7.796   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      15.135   8.458   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.954   9.987   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.187  10.909   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.539  10.595   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.357  12.124   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.591  13.046   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.062  12.589   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      16.950  13.847   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      16.029  15.081   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.329  16.591   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.171  17.607   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.713  17.111   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.413  15.601   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.571  14.586   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      12.305   9.673   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      11.095  10.626   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.316  12.150   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.665  10.055   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.456  11.008   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.025  10.438   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.676  12.533   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.106  13.104   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       9.444   8.531   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       7.915   8.350   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.993   9.584   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.308   6.935   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.849   6.439   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.870   4.900   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.741   4.271   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       8.229   5.701   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       7.276   4.491   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.758   4.230   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.847   3.061   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       9.371   2.841   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       9.553   1.311   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.319   0.390   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   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   34   37                                                  
CONECT   43   32   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   54   59                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₆N₁₀O₉

Average Mass

891.0840 Da

Monoisotopic Mass

890.50142 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=N)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O)[C@@H](C)CC

InChI Identifier

InChI=1S/C45H66N10O9/c1-7-25(5)37-43(62)48-23-36(57)54-17-11-15-33(54)42(61)53-38(26(6)8-2)44(63)50-31(20-27-22-47-29-14-10-9-13-28(27)29)39(58)51-32(21-35(46)56)45(64)55-18-12-16-34(55)41(60)49-30(19-24(3)4)40(59)52-37/h9-10,13-14,22,24-26,30-34,37-38,47H,7-8,11-12,15-21,23H2,1-6H3,(H2,46,56)(H,48,62)(H,49,60)(H,50,63)(H,51,58)(H,52,59)(H,53,61)/t25-,26-,30-,31-,32-,33-,34-,37-,38-/m0/s1

InChI Key

IIZLIKHGMWGHPV-OBRBYPSJSA-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
Brachystemma calycinum	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
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027042

Chemspider ID

9322425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11147317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid (NP0261027)

MOL for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

3D MOL for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

3D SDF for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

3D-SDF for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

PDB for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

3D PDB for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

SMILES for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

INCHI for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

Structure for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)

3D Structure for NP0261027 (2-[(3s,6s,9s,12s,21s,24s,27s)-9,21-bis[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-(1h-indol-3-ylmethyl)-24-(2-methylpropyl)-2,17-dioxo-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaen-3-yl]ethanimidic acid)