NP-MRD: Showing NP-Card for (3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0281170)

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Record Information

Version

2.0

Created at

2022-09-09 07:20:50 UTC

Updated at

2022-09-09 07:20:50 UTC

NP-MRD ID

NP0281170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Description

Integerrimide B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one is found in Jatropha integerrima. Based on a literature review very few articles have been published on Integerrimide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209202D          

 55 58  0  0  1  0            999 V2000
   10.6146   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3230   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816   -1.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4651   -0.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3505    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9365    0.4759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0555    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700    0.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    1.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    0.5852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2384    1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777    1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    3.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512    3.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -0.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -1.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5958   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547   -1.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -3.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2935   -3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -3.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -3.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -4.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -4.1443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8772   -4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -5.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -5.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -3.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -4.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002   -3.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3697   -3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966   -4.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2661   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542   -4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -2.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9022   -2.4946    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
  2  4  1  0  0  0  0
  5  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  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  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 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  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  2  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  4  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
   -2.0547    6.1046   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    5.1122   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1999    2.0523   -0.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.1223   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    1.3081   -1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.2100    0.0474 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5631   -0.1828    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.1315    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -0.7919    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -0.1122    1.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    1.2127    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    2.3279    1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    3.6142    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332    3.7792    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    2.6775    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    1.3660    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -1.1847   -0.8144 N   0  0  0  0  0  0  0  0  0  0  0  0
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 44101  1  0
M  END


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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  5 54  1  0  0  0  0
 54 55  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0281170

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H58N8O8/c1-20(2)15-27-35(51)43-28(16-21(3)4)36(52)46-32(22(5)6)38(54)45-30(19-48)39(55)47-14-10-13-31(47)37(53)44-29(34(50)41-23(7)33(49)42-27)17-24-18-40-26-12-9-8-11-25(24)26/h8-9,11-12,18,20-23,27-32,40,48H,10,13-17,19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,27-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
WFQBWZPTVRKYLS-HVEPFCGMSA-N

> <FORMULA>
C39H58N8O8

> <MOLECULAR_WEIGHT>
766.941

> <EXACT_MASS>
766.43776086

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.35684374192608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-[(1H-indol-3-yl)methyl]-6-methyl-9,12-bis(2-methylpropyl)-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <JCHEM_LOGP>
5.538551286333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6159088335021394

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190428573863055

> <JCHEM_PKA_STRONGEST_BASIC>
1.642691123811941

> <JCHEM_POLAR_SURFACE_AREA>
251.86999999999992

> <JCHEM_REFRACTIVITY>
205.4931000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <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      19.814  -3.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.806  -2.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.136  -1.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.469  -1.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.139  -2.353   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.802  -1.590   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.024  -0.066   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.454   0.504   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.815   0.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.037   2.412   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.384   0.319   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.331   1.442   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.778   2.916   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.831   1.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.778   2.216   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.225   3.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.680   4.195   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.649   5.734   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.176   6.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.521   7.575   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.987   7.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.107   6.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.761   5.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.295   4.917   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.385  -0.382   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.850  -0.504   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.976   0.764   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.188  -1.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.712  -2.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.674  -3.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.477  -4.462   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.062  -3.163   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.201  -4.440   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.707  -4.812   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.876  -5.824   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.015  -7.101   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.478  -6.993   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      10.412  -5.931   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      10.873  -7.401   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.831  -8.535   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.376  -7.736   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.837  -9.205   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.340  -9.541   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.796 -10.339   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      13.418  -6.602   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      14.854  -7.158   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.091  -8.679   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.054  -6.191   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.490  -6.747   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.727  -8.269   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.163  -8.824   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.528  -9.235   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      15.817  -4.670   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      17.147  -3.893   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      18.484  -4.657   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   19                                                  
CONECT   25   14   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54                                                       
CONECT   54   53    5   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₈N₈O₈

Average Mass

766.9410 Da

Monoisotopic Mass

766.43776 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-[(1H-indol-3-yl)methyl]-6-methyl-9,12-bis(2-methylpropyl)-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Traditional Name

(3S,6S,9S,12S,15S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H58N8O8/c1-20(2)15-27-35(51)43-28(16-21(3)4)36(52)46-32(22(5)6)38(54)45-30(19-48)39(55)47-14-10-13-31(47)37(53)44-29(34(50)41-23(7)33(49)42-27)17-24-18-40-26-12-9-8-11-25(24)26/h8-9,11-12,18,20-23,27-32,40,48H,10,13-17,19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,27-,28-,29-,30-,31-,32-/m0/s1

InChI Key

WFQBWZPTVRKYLS-HVEPFCGMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jatropha integerrima	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
Lactam
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.54	ChemAxon
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	205.49 m³·mol⁻¹	ChemAxon
Polarizability	80.36 Å³	ChemAxon
Number of Rings	4	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

C00041601

Chemspider ID

23326600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16059804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0281170)

MOL for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D MOL for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D SDF for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D-SDF for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

PDB for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D PDB for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

SMILES for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

INCHI for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

Structure for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D Structure for NP0281170 ((3s,6s,9s,12s,15s,18s,23as)-1,4,7,10,13,16-hexahydroxy-18-(hydroxymethyl)-3-(1h-indol-3-ylmethyl)-15-isopropyl-6-methyl-9,12-bis(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)