NP-MRD: Showing NP-Card for 6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one (NP0185658)

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Record Information

Version

2.0

Created at

2022-09-04 01:09:18 UTC

Updated at

2022-09-04 01:09:18 UTC

NP-MRD ID

NP0185658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one

Description

6'-(4-Aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-6',9',10',13',16',20',22',23',24',24'a-decahydro-3'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-20'-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one is found in Metarhizium acridum. 6'-(4-Aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-6',9',10',13',16',20',22',23',24',24'a-decahydro-3'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-20'-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513062D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161513062D          

 46 48  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3827   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  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  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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
 44 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0185658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC1NC(=O)C(CO)NC(=O)C2CC(O)CN2C(=O)C2(CC2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N8O11/c28-7-2-1-3-15-21(41)29-8-4-20(40)30-16(11-36)22(42)32-18(13-38)24(44)34-27(5-6-27)26(46)35-10-14(39)9-19(35)25(45)33-17(12-37)23(43)31-15/h14-19,36-39H,1-13,28H2,(H,29,41)(H,30,40)(H,31,43)(H,32,42)(H,33,45)(H,34,44)

> <INCHI_KEY>
GWGAXRUGGRQBFQ-UHFFFAOYSA-N

> <FORMULA>
C27H44N8O11

> <MOLECULAR_WEIGHT>
656.694

> <EXACT_MASS>
656.312954269

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.81034876378072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-docosahydro-1'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-8.401430076668147

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.617979691854764

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.216312523584227

> <JCHEM_PKA_STRONGEST_BASIC>
10.158623356791363

> <JCHEM_POLAR_SURFACE_AREA>
301.8499999999999

> <JCHEM_REFRACTIVITY>
154.99470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-hexadecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      14.670  -5.390   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.802  -4.914   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.708  -6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.248  -6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.802  -7.406   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      17.338  -6.930   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.544  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.774 -10.574   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       9.336 -14.630   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24   26                                                       
CONECT   26   25   24                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    6   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄N₈O₁₁

Average Mass

656.6940 Da

Monoisotopic Mass

656.31295 Da

IUPAC Name

6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-docosahydro-1'H-spiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

Traditional Name

6'-(4-aminobutyl)-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-hexadecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosane]-1',4',7',11',14',17',20'-heptone

CAS Registry Number

Not Available

SMILES

NCCCCC1NC(=O)C(CO)NC(=O)C2CC(O)CN2C(=O)C2(CC2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CCNC1=O

InChI Identifier

InChI=1S/C27H44N8O11/c28-7-2-1-3-15-21(41)29-8-4-20(40)30-16(11-36)22(42)32-18(13-38)24(44)34-27(5-6-27)26(46)35-10-14(39)9-19(35)25(45)33-17(12-37)23(43)31-15/h14-19,36-39H,1-13,28H2,(H,29,41)(H,30,40)(H,31,43)(H,32,42)(H,33,45)(H,34,44)

InChI Key

GWGAXRUGGRQBFQ-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

Species Name	Source	Reference
Metarhizium acridum	LOTUS Database	35616633

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
Alpha-amino acid or derivatives
Pyrrolidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Secondary alcohol
Azacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Primary amine
Organic nitrogen compound
Amine
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-3.1	ALOGPS
logP	-8.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	10.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.99 m³·mol⁻¹	ChemAxon
Polarizability	64.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one (NP0185658)

MOL for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

3D MOL for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

3D SDF for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

3D-SDF for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

PDB for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

3D PDB for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

SMILES for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

INCHI for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

Structure for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)

3D Structure for NP0185658 (6'-(4-aminobutyl)-1',4',7',11',14',17',23'-heptahydroxy-3',13',16'-tris(hydroxymethyl)-3',6',9',10',13',16',22',23',24',24'a-decahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i]1,4,7,10,13,16,19-heptaazacyclodocosan]-20'-one)