NP-MRD: Showing NP-Card for Sheptide A (NP0331808)

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Record Information

Version

2.0

Created at

2023-09-13 00:00:29 UTC

Updated at

2025-12-21 19:41:03 UTC

NP-MRD ID

NP0331808

Natural Product DOI

https://doi.org/10.57994/0895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sheptide A

Description

Sheptide A 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 Sheptide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09132300002D          

 45 47  0  0  1  0            999 V2000
    1.8806    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5121   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    1.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.6906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0875    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    2.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    3.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9616    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    4.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    4.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    5.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    2.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0723    2.6551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7123    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    3.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  6  0  0  0
 35 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 42  2  0  0  0  0
 23 43  2  0  0  0  0
 18 44  2  0  0  0  0
 11 45  2  0  0  0  0
M  END


  Mrv2104 09132300002D          

 45 47  0  0  1  0            999 V2000
    1.8806    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5121   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821    1.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.6906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0875    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    2.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    2.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    3.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9616    3.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    4.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    4.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    5.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    6.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    2.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0723    2.6551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7123    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    3.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  6  0  0  0
 35 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 42  2  0  0  0  0
 23 43  2  0  0  0  0
 18 44  2  0  0  0  0
 11 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N5O5/c1-8-23(4)30-35(45)40(7)29(21-26-17-13-10-14-18-26)33(43)37-28(19-22(2)3)34(44)39(6)24(5)31(41)36-27(32(42)38-30)20-25-15-11-9-12-16-25/h9-18,22-24,27-30H,8,19-21H2,1-7H3,(H,36,41)(H,37,43)(H,38,42)/t23-,24-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
UKAUFLKXXHCMGC-SSDNOSSOSA-N

> <FORMULA>
C35H49N5O5

> <MOLECULAR_WEIGHT>
619.807

> <EXACT_MASS>
619.373369698

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.82325737214046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S)-6,12-dibenzyl-9-[(2S)-butan-2-yl]-1,7,15-trimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <JCHEM_LOGP>
3.663583922666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.420659624553814

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.866616258720432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.977617871377976

> <JCHEM_POLAR_SURFACE_AREA>
127.91999999999999

> <JCHEM_REFRACTIVITY>
172.7886000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S)-6,12-dibenzyl-9-[(2S)-butan-2-yl]-1,7,15-trimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-23         0                                  
HETATM    1  C   UNK     0       3.511   2.015   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.104   1.389   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.104  -0.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -0.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -5.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.564  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.437  -0.921   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.771  -0.151   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.236  -0.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.556  -2.133   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.020  -2.609   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.165  -1.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.341  -4.116   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.380   0.404   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.060   1.910   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.554   2.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.965   3.156   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.497   2.995   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.339   4.563   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.807   4.724   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.902   5.969   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.528   7.376   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.623   8.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.092   8.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.186   9.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.813  11.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.344  11.275   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.250  10.029   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.370   5.809   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.744   4.402   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.279   3.926   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.135   4.956   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.330   4.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.650   2.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.455   6.463   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.959   2.419   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.505   1.944   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.465   7.054   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.244   5.809   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.845  -0.072   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.437  -2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   44                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35    2   41                                                  
CONECT   41   40                                                            
CONECT   42   33                                                            
CONECT   43   23                                                            
CONECT   44   18                                                            
CONECT   45   11                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉N₅O₅

Average Mass

619.8070 Da

Monoisotopic Mass

619.37337 Da

IUPAC Name

(3S,6S,9S,12S,15S)-6,12-dibenzyl-9-[(2S)-butan-2-yl]-1,7,15-trimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

Traditional Name

(3S,6S,9S,12S,15S)-6,12-dibenzyl-9-[(2S)-butan-2-yl]-1,7,15-trimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O

InChI Identifier

InChI=1S/C35H49N5O5/c1-8-23(4)30-35(45)40(7)29(21-26-17-13-10-14-18-26)33(43)37-28(19-22(2)3)34(44)39(6)24(5)31(41)36-27(32(42)38-30)20-25-15-11-9-12-16-25/h9-18,22-24,27-30H,8,19-21H2,1-7H3,(H,36,41)(H,37,43)(H,38,42)/t23-,24-,27-,28-,29-,30-/m0/s1

InChI Key

UKAUFLKXXHCMGC-SSDNOSSOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	ceearp@uncg.edu	Not Available	Not Available	2023-09-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	ceearp@uncg.edu	Not Available	Not Available	2023-09-13	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.66	ChemAxon
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.79 m³·mol⁻¹	ChemAxon
Polarizability	66.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

DOI: 10.1038/s41429-023-00655-6

Showing NP-Card for Sheptide A (NP0331808)

MOL for NP0331808 (Sheptide A)

3D MOL for NP0331808 (Sheptide A)

3D SDF for NP0331808 (Sheptide A)

3D-SDF for NP0331808 (Sheptide A)

PDB for NP0331808 (Sheptide A)

3D PDB for NP0331808 (Sheptide A)

SMILES for NP0331808 (Sheptide A)

INCHI for NP0331808 (Sheptide A)

Structure for NP0331808 (Sheptide A)

3D Structure for NP0331808 (Sheptide A)