NP-MRD: Showing NP-Card for Penicopeptide A (NP0331758)

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Record Information

Version

2.0

Created at

2023-08-10 08:00:25 UTC

Updated at

2024-09-03 04:16:46 UTC

NP-MRD ID

NP0331758

Natural Product DOI

https://doi.org/10.57994/0795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicopeptide A

Description

Penicopeptide A belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Penicopeptide A was first documented in 2023 (PMID: 37866705). Based on a literature review very few articles have been published on Penicopeptide A (PMID: 37455565).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08102308002D          

 42 46  0  0  1  0            999 V2000
    6.1948   -1.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -4.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -6.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -5.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3466    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  0  0  0  0
 32  2  1  0  0  0  0
 32 33  1  6  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
 29 40  2  0  0  0  0
 21 41  2  0  0  0  0
 10 42  2  0  0  0  0
M  END


  Mrv2104 08102308002D          

 42 46  0  0  1  0            999 V2000
    6.1948   -1.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3190   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -4.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -5.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -6.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -5.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3466    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  0  0  0  0
 32  2  1  0  0  0  0
 32 33  1  6  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
 29 40  2  0  0  0  0
 21 41  2  0  0  0  0
 10 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H](CC2=CC=CC=C2)C(=O)NC2=C(C=CC=C2)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)NC2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32N4O4/c1-37-29(21-23-13-5-3-6-14-23)31(39)35-28-20-12-10-18-26(28)34(42)38(2)30(22-24-15-7-4-8-16-24)32(40)36-27-19-11-9-17-25(27)33(37)41/h3-20,29-30H,21-22H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-/m1/s1

> <INCHI_KEY>
KFUYNVHWWPXROJ-LOYHVIPDSA-N

> <FORMULA>
C34H32N4O4

> <MOLECULAR_WEIGHT>
560.654

> <EXACT_MASS>
560.242355526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.442801187394366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,15R)-4,15-dibenzyl-5,16-dimethyl-2,5,13,16-tetraazatricyclo[16.4.0.0^{7,12}]docosa-1(18),7(12),8,10,19,21-hexaene-3,6,14,17-tetrone

> <JCHEM_LOGP>
6.170736483333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.703795333226934

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100095180223226

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4925023888501014

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
164.6932

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,15R)-4,15-dibenzyl-5,16-dimethyl-2,5,13,16-tetraazatricyclo[16.4.0.0^{7,12}]docosa-1(18),7(12),8,10,19,21-hexaene-3,6,14,17-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-23         0                                  
HETATM    1  O   UNK     0      11.564  -3.649   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.587  -2.142   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.066  -1.714   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.176  -2.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.806  -4.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.916  -5.345   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.395  -4.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.765  -3.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.656  -2.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.327  -4.704   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.957  -6.199   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.066  -7.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.477  -6.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.107  -8.121   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.217  -9.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.696  -8.762   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.806  -9.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.436 -11.325   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.957 -11.752   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.847 -10.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.367  -5.558   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.888  -5.986   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.778  -4.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.148  -3.423   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.038  -2.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.559  -2.782   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.189  -4.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.298  -5.345   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.628  -2.996   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.997  -1.501   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.888  -0.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.477  -1.074   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.847   0.421   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.737   1.489   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.258   1.062   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.148   2.130   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.518   3.625   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.997   4.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.107   2.984   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.084  -4.076   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.737  -4.064   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.217  -3.636   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    5   11   42                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   24   30   40                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    2   33                                                  
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   29                                                            
CONECT   41   21                                                            
CONECT   42   10                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂N₄O₄

Average Mass

560.6540 Da

Monoisotopic Mass

560.24236 Da

IUPAC Name

(4R,15R)-4,15-dibenzyl-5,16-dimethyl-2,5,13,16-tetraazatricyclo[16.4.0.0^{7,12}]docosa-1(18),7(12),8,10,19,21-hexaene-3,6,14,17-tetrone

Traditional Name

(4R,15R)-4,15-dibenzyl-5,16-dimethyl-2,5,13,16-tetraazatricyclo[16.4.0.0^{7,12}]docosa-1(18),7(12),8,10,19,21-hexaene-3,6,14,17-tetrone

CAS Registry Number

Not Available

SMILES

CN1[C@H](CC2=CC=CC=C2)C(=O)NC2=C(C=CC=C2)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)NC2=C(C=CC=C2)C1=O

InChI Identifier

InChI=1S/C34H32N4O4/c1-37-29(21-23-13-5-3-6-14-23)31(39)35-28-20-12-10-18-26(28)34(42)38(2)30(22-24-15-7-4-8-16-24)32(40)36-27-19-11-9-17-25(27)33(37)41/h3-20,29-30H,21-22H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-/m1/s1

InChI Key

KFUYNVHWWPXROJ-LOYHVIPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	llx7772699@163.com	Not Available	Not Available	2024-05-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	llx7772699@163.com	Not Available	Not Available	2024-05-08	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-08	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
versicolor HYQZ-215		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Vinylogous amide
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 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	6.17	ChemAxon
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.69 m³·mol⁻¹	ChemAxon
Polarizability	58.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Xie CL, Yue YT, Xu JP, Li N, Lin T, Ji GR, Yang XW, Xu R: Penicopeptide A (PPA) from the deep-sea-derived fungus promotes osteoblast-mediated bone formation and alleviates ovariectomy-induced bone loss by activating the AKT/GSK-3beta/beta-catenin signaling pathway. Pharmacol Res. 2023 Nov;197:106968. doi: 10.1016/j.phrs.2023.106968. Epub 2023 Oct 20. [PubMed:37866705 ]
Liao LX, Huang JG, Liu QP, Yao M, Wang WJ, Yang XL: Two new quinazoline alkaloids produced by Aspergillus versicolor and their antimicrobial activities. J Asian Nat Prod Res. 2024 Mar;26(3):320-327. doi: 10.1080/10286020.2023.2230895. Epub 2023 Jul 17. [PubMed:37455565 ]

Showing NP-Card for Penicopeptide A (NP0331758)

MOL for NP0331758 (Penicopeptide A)

3D MOL for NP0331758 (Penicopeptide A)

3D SDF for NP0331758 (Penicopeptide A)

3D-SDF for NP0331758 (Penicopeptide A)

PDB for NP0331758 (Penicopeptide A)

3D PDB for NP0331758 (Penicopeptide A)

SMILES for NP0331758 (Penicopeptide A)

INCHI for NP0331758 (Penicopeptide A)

Structure for NP0331758 (Penicopeptide A)

3D Structure for NP0331758 (Penicopeptide A)