NP-MRD: Showing NP-Card for n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine (NP0240778)

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Record Information

Version

2.0

Created at

2022-09-07 00:41:06 UTC

Updated at

2022-09-07 00:41:06 UTC

NP-MRD ID

NP0240778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine

Description

N-hydroxy-N-(3-{3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-(2-methylpropyl)-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propyl)guanidine 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. Based on a literature review very few articles have been published on N-hydroxy-N-(3-{3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-(2-methylpropyl)-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propyl)guanidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202412D          

 48 50  0  0  0  0            999 V2000
   -1.2603   -4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 47 48  1  0  0  0  0
M  END

     RDKit          3D

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 44 92  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 43 90  1  0
 43 91  1  0
 42 89  1  6
 49 99  1  0
 10 59  1  6
  9 57  1  0
  9 58  1  0
  8 55  1  0
  8 56  1  0
  7 53  1  0
  7 54  1  0
  6 52  1  0
  4 50  1  0
  4 51  1  0
  2  1  1  0
 13 60  1  0
 14 61  1  6
 15 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 27 70  1  0
 28 71  1  1
 34 79  1  0
 35 80  1  1
 41 88  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
M  END


  Mrv1652309072202412D          

 48 50  0  0  0  0            999 V2000
   -1.2603   -4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    0.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    2.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    4.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    3.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    2.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    0.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    0.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1741    0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687   -3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -3.9314    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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18  9  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
 32 21  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 35  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 42  1  4  0  0  0
 46 47  2  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(CCCN(O)C(N)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(N=C(O)C(N=C1O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H51N9O6/c1-17(2)14-24-30(45)40-27(19(5)6)32(47)41-26(18(3)4)31(46)39-25(15-20-16-36-22-11-8-7-10-21(20)22)29(44)37-23(28(43)38-24)12-9-13-42(48)33(34)35/h7-8,10-11,16-19,23-27,36,48H,9,12-15H2,1-6H3,(H3,34,35)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)

> <INCHI_KEY>
UMAAYOBTEPKWOX-UHFFFAOYSA-N

> <FORMULA>
C33H51N9O6

> <MOLECULAR_WEIGHT>
669.828

> <EXACT_MASS>
669.396230398

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.73396728221834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxy-N-(3-{3,6,9,12,15-pentahydroxy-14-[(1H-indol-3-yl)methyl]-5-(2-methylpropyl)-8,11-bis(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl}propyl)guanidine

> <JCHEM_LOGP>
-1.9494265427587316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-6.639105363129468

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.654808828092019

> <JCHEM_PKA_STRONGEST_BASIC>
15.261022958008203

> <JCHEM_POLAR_SURFACE_AREA>
252.0799999999999

> <JCHEM_REFRACTIVITY>
191.65620000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-N-{3-[3,6,9,12,15-pentahydroxy-14-(1H-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.353  -8.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.497  -7.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.962  -8.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.177  -6.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.321  -5.356   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.321   0.736   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.177   1.767   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.786   1.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.106   2.719   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.962   3.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.455   3.429   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.685   4.763   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.716   5.907   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.555   7.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.801   8.344   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.207   7.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.368   6.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.123   5.281   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -6.930   0.182   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -8.462   0.343   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.088   1.750   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.367  -0.903   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.899  -0.742   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.804  -1.988   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.525   0.665   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -8.741  -2.310   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -9.367  -3.717   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.899  -3.878   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.462  -4.963   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.088  -6.370   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.183  -7.615   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.620  -6.531   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -6.930  -4.802   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -5.786  -5.832   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.106  -7.339   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   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   26                                                  
CONECT   32   21   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47                                                       
CONECT   47   46    5   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₁N₉O₆

Average Mass

669.8280 Da

Monoisotopic Mass

669.39623 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(CCCN(O)C(N)=N)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(N=C(O)C(N=C1O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C33H51N9O6/c1-17(2)14-24-30(45)40-27(19(5)6)32(47)41-26(18(3)4)31(46)39-25(15-20-16-36-22-11-8-7-10-21(20)22)29(44)37-23(28(43)38-24)12-9-13-42(48)33(34)35/h7-8,10-11,16-19,23-27,36,48H,9,12-15H2,1-6H3,(H3,34,35)(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)

InChI Key

UMAAYOBTEPKWOX-UHFFFAOYSA-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 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
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
N-hydroxyguanidine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboximidamide
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

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

162839092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine (NP0240778)

MOL for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D MOL for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D SDF for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D-SDF for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

PDB for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D PDB for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

SMILES for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

INCHI for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

Structure for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)

3D Structure for NP0240778 (n-hydroxy-n-{3-[3,6,9,12,15-pentahydroxy-14-(1h-indol-3-ylmethyl)-8,11-diisopropyl-5-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadeca-1(15),3,6,9,12-pentaen-2-yl]propyl}guanidine)