NP-MRD: Showing NP-Card for Aspergilpeptide A (NP0331761)

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Record Information

Version

1.0

Created at

2023-08-10 08:00:58 UTC

Updated at

2024-05-08 22:21:24 UTC

NP-MRD ID

NP0331761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergilpeptide A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08102308012D          

 46 50  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
   10.3097   -1.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -2.1769    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
    1.9871   -2.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.9481    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  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 33 44  2  0  0  0  0
 23 45  2  0  0  0  0
 12 46  2  0  0  0  0
M  END


  Mrv2104 08102308012D          

 46 50  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
   10.3097   -1.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -2.1769    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
    1.9871   -2.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.9481    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  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 33 44  2  0  0  0  0
 23 45  2  0  0  0  0
 12 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)NC1=C(C=CC(OC)=C1)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O6/c1-39-31(19-23-11-7-5-8-12-23)33(41)37-30-22-26(46-4)16-18-28(30)36(44)40(2)32(20-24-13-9-6-10-14-24)34(42)38-29-21-25(45-3)15-17-27(29)35(39)43/h5-18,21-22,31-32H,19-20H2,1-4H3,(H,37,41)(H,38,42)/t31-,32-/m1/s1

> <INCHI_KEY>
XFTMPSHMZYQFJN-ROJLCIKYSA-N

> <FORMULA>
C36H36N4O6

> <MOLECULAR_WEIGHT>
620.706

> <EXACT_MASS>
620.263484895

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.55755428300293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,15R)-4,15-dibenzyl-10,21-dimethoxy-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>
5.855393952

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.489073966333851

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.885357924448629

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3803102751056955

> <JCHEM_POLAR_SURFACE_AREA>
117.27999999999997

> <JCHEM_REFRACTIVITY>
177.6196

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,15R)-4,15-dibenzyl-10,21-dimethoxy-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  O   UNK     0      19.245  -2.996   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      20.355  -4.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.656  -2.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.327  -4.704   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.957  -6.199   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.066  -7.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.477  -6.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.107  -8.121   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.217  -9.189   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.696  -8.762   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.806  -9.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.436 -11.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.957 -11.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.847 -10.684   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.367  -5.558   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.888  -5.986   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.778  -4.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.148  -3.423   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.038  -2.355   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.559  -2.782   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.189  -4.277   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.709  -4.704   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.600  -3.636   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.298  -5.345   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.628  -2.996   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.997  -1.501   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.888  -0.433   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.477  -1.074   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.847   0.421   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.737   1.489   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.258   1.062   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.148   2.130   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.518   3.625   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.997   4.052   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.107   2.984   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.084  -4.076   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.737  -4.064   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.217  -3.636   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    4                                                       
CONECT   12    5   13   46                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   25                                                       
CONECT   33   26   34   44                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    2   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   33                                                            
CONECT   45   23                                                            
CONECT   46   12                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆N₄O₆

Average Mass

620.7060 Da

Monoisotopic Mass

620.26348 Da

IUPAC Name

(4R,15R)-4,15-dibenzyl-10,21-dimethoxy-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-10,21-dimethoxy-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

COC1=CC2=C(C=C1)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)NC1=C(C=CC(OC)=C1)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2

InChI Identifier

InChI=1S/C36H36N4O6/c1-39-31(19-23-11-7-5-8-12-23)33(41)37-30-22-26(46-4)16-18-28(30)36(44)40(2)32(20-24-13-9-6-10-14-24)34(42)38-29-21-25(45-3)15-17-27(29)35(39)43/h5-18,21-22,31-32H,19-20H2,1-4H3,(H,37,41)(H,38,42)/t31-,32-/m1/s1

InChI Key

XFTMPSHMZYQFJN-ROJLCIKYSA-N

Experimental Spectra

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

Classification

Not classified

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	5.86	ChemAxon
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.62 m³·mol⁻¹	ChemAxon
Polarizability	65.56 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	Yes	ChemAxon

External Links

Not Available

References

General References

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 Aspergilpeptide A (NP0331761)

MOL for NP0331761 (Aspergilpeptide A)

3D MOL for NP0331761 (Aspergilpeptide A)

3D SDF for NP0331761 (Aspergilpeptide A)

3D-SDF for NP0331761 (Aspergilpeptide A)

PDB for NP0331761 (Aspergilpeptide A)

3D PDB for NP0331761 (Aspergilpeptide A)

SMILES for NP0331761 (Aspergilpeptide A)

INCHI for NP0331761 (Aspergilpeptide A)

Structure for NP0331761 (Aspergilpeptide A)

3D Structure for NP0331761 (Aspergilpeptide A)