NP-MRD: Showing NP-Card for (6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0285395)

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Record Information

Version

2.0

Created at

2022-09-09 13:33:16 UTC

Updated at

2022-09-09 13:33:16 UTC

NP-MRD ID

NP0285395

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

Description

(6S,12S,15S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one 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. (6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one is found in Annona cherimola. Based on a literature review very few articles have been published on (6S,12S,15S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215332D          

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M  END

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M  END


  Mrv1652309092215332D          

 46 49  0  0  1  0            999 V2000
    7.6088    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -0.4614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1898   -0.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356    0.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -0.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -1.3163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5317   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -2.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858   -2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -3.4425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401   -4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -4.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -4.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331   -4.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -3.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -3.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -4.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -4.0781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3526   -4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -6.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -6.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -5.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -3.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   -4.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -1.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536   -1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -1.1283    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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 20 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  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
 41 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42N6O7/c1-20(2)15-24-30(43)34-18-28(41)37-25(16-21-7-4-3-5-8-21)31(44)38-26(17-22-10-12-23(40)13-11-22)33(46)39-14-6-9-27(39)32(45)35-19-29(42)36-24/h3-5,7-8,10-13,20,24-27,40H,6,9,14-19H2,1-2H3,(H,34,43)(H,35,45)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
AXEBEJWQIWQEHF-FWEHEUNISA-N

> <FORMULA>
C33H42N6O7

> <MOLECULAR_WEIGHT>
634.734

> <EXACT_MASS>
634.311497716

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77505748148923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,12S,15S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

> <JCHEM_LOGP>
-0.9310757877460476

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6142126305769993

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.8875086718604

> <JCHEM_PKA_STRONGEST_BASIC>
14.955374638309566

> <JCHEM_POLAR_SURFACE_AREA>
203.48999999999998

> <JCHEM_REFRACTIVITY>
169.98669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12S,15S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-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      14.203   1.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.484   0.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.304  -0.744   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.945   0.501   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.227  -0.861   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.688  -0.920   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.868   0.384   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.586   1.746   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.329   0.325   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.610  -1.037   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.071  -1.095   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.251   0.208   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.352  -2.457   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.859  -2.834   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.756  -4.371   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.026  -4.795   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.172  -3.761   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.454  -5.123   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.915  -5.181   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.274  -6.426   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.555  -7.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.016  -7.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.297  -9.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.758  -9.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.062  -7.963   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.601  -8.022   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.657  -6.601   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.196  -6.543   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.813  -6.368   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.633  -7.671   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.914  -9.033   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.172  -7.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.992  -8.916   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.273 -10.278   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.093 -11.581   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.374 -12.943   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.835 -13.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.015 -11.698   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.734 -10.336   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.890  -6.251   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.429  -6.192   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.249  -7.496   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.148  -4.830   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      11.328  -3.527   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      12.047  -2.165   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.586  -2.106   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   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂N₆O₇

Average Mass

634.7340 Da

Monoisotopic Mass

634.31150 Da

IUPAC Name

(6S,12S,15S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

Traditional Name

(6S,12S,15S,20aS)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C1O

InChI Identifier

InChI=1S/C33H42N6O7/c1-20(2)15-24-30(43)34-18-28(41)37-25(16-21-7-4-3-5-8-21)31(44)38-26(17-22-10-12-23(40)13-11-22)33(46)39-14-6-9-27(39)32(45)35-19-29(42)36-24/h3-5,7-8,10-13,20,24-27,40H,6,9,14-19H2,1-2H3,(H,34,43)(H,35,45)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27-/m0/s1

InChI Key

AXEBEJWQIWQEHF-FWEHEUNISA-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
Annona cherimola	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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
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
logP	-0.93	ChemAxon
pKa (Strongest Acidic)	-6.9	ChemAxon
pKa (Strongest Basic)	14.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.99 m³·mol⁻¹	ChemAxon
Polarizability	66.78 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

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

71608845

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0285395)

MOL for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D MOL for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D SDF for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D-SDF for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

PDB for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D PDB for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

SMILES for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

INCHI for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

Structure for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D Structure for NP0285395 ((6s,12s,15s,20as)-12-benzyl-1,4,7,10,13-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)