NP-MRD: Showing NP-Card for perochalasin A (NP0333714)

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Record Information

Version

2.0

Created at

2024-08-09 23:45:13 UTC

Updated at

2024-09-16 20:05:06 UTC

NP-MRD ID

NP0333714

Natural Product DOI

https://doi.org/10.57994/3193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perochalasin A

Description

Perochalasin A belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on perochalasin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04242302182D          

 39 42  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4944   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -6.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2089   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -5.2354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3301   -5.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 C   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 11 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  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  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 39  1  0  0  0  0
M  END


  Mrv2104 04242302182D          

 39 42  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4944   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -6.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2089   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -5.2354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3301   -5.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.1957    0.0000 C   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 11 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  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  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@H](C[C@]1(C)O)OC)[C@H](O)C(=C)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N2O7/c1-16(26-28(4,34)15-23(37-6)38-31-26)8-7-9-21-25(32)18(3)17(2)24-22(30-27(33)29(21,24)35)14-19-10-12-20(36-5)13-11-19/h7,9-13,16-17,21-25,32,34-35H,3,8,14-15H2,1-2,4-6H3,(H,30,33)/b9-7+/t16-,17+,21-,22-,23+,24-,25+,28-,29+/m0/s1

> <INCHI_KEY>
XVNMHUNKRPGRSE-PSZVCTJJSA-N

> <FORMULA>
C29H40N2O7

> <MOLECULAR_WEIGHT>
528.646

> <EXACT_MASS>
528.283551636

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.250768756636674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,4S,6S,7S,7aS)-6,7a-dihydroxy-7-[(1E,4S)-4-[(4S,6R)-4-hydroxy-6-methoxy-4-methyl-5,6-dihydro-4H-1,2-oxazin-3-yl]pent-1-en-1-yl]-3-[(4-methoxyphenyl)methyl]-4-methyl-5-methylidene-octahydro-1H-isoindol-1-one

> <JCHEM_LOGP>
2.770644787666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.469222649741216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.107038089780021

> <JCHEM_PKA_STRONGEST_BASIC>
1.4451851989571287

> <JCHEM_POLAR_SURFACE_AREA>
129.84

> <JCHEM_REFRACTIVITY>
142.46329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,4S,6S,7S,7aS)-6,7a-dihydroxy-7-[(1E,4S)-4-[(4S,6R)-4-hydroxy-6-methoxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-3-[(4-methoxyphenyl)methyl]-4-methyl-5-methylidene-hexahydroisoindol-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-23         0                                  
HETATM    1  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       4.924  -1.303   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.429  -3.604   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.257  -7.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.923  -6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.257  -9.003   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.590  -9.773   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       3.590 -11.313   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.257 -12.083   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.257 -13.623   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.923 -14.393   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.923 -11.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.923  -9.773   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.616  -9.719   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.107  -8.467   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.235   5.161   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.741   4.841   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.772   5.985   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.296   7.450   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.217   3.376   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.187   2.232   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6    8    9                                             
CONECT    6    5    7   29                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    5    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   11   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    6   30                                                  
CONECT   30   29                                                            
CONECT   31    4   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   32                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀N₂O₇

Average Mass

528.6460 Da

Monoisotopic Mass

528.28355 Da

IUPAC Name

(3S,3aS,4S,6S,7S,7aS)-6,7a-dihydroxy-7-[(1E,4S)-4-[(4S,6R)-4-hydroxy-6-methoxy-4-methyl-5,6-dihydro-4H-1,2-oxazin-3-yl]pent-1-en-1-yl]-3-[(4-methoxyphenyl)methyl]-4-methyl-5-methylidene-octahydro-1H-isoindol-1-one

Traditional Name

(3S,3aS,4S,6S,7S,7aS)-6,7a-dihydroxy-7-[(1E,4S)-4-[(4S,6R)-4-hydroxy-6-methoxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-3-[(4-methoxyphenyl)methyl]-4-methyl-5-methylidene-hexahydroisoindol-1-one

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@H](C[C@]1(C)O)OC)[C@H](O)C(=C)[C@H]2C

InChI Identifier

InChI=1S/C29H40N2O7/c1-16(26-28(4,34)15-23(37-6)38-31-26)8-7-9-21-25(32)18(3)17(2)24-22(30-27(33)29(21,24)35)14-19-10-12-20(36-5)13-11-19/h7,9-13,16-17,21-25,32,34-35H,3,8,14-15H2,1-2,4-6H3,(H,30,33)/b9-7+/t16-,17+,21-,22-,23+,24-,25+,28-,29+/m0/s1

InChI Key

XVNMHUNKRPGRSE-PSZVCTJJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-09	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.23293201, C2D6OS, simulated)	marceloamorim.unesp@gmail.com	Not Available	Marcelo	2024-08-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sp. M16		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
2-pyrrolidone
Pyrrolidone
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	2.77	ChemAxon
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	1.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	142.46 m³·mol⁻¹	ChemAxon
Polarizability	56.25 Å³	ChemAxon
Number of Rings	4	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

Not Available

Showing NP-Card for perochalasin A (NP0333714)

MOL for NP0333714 (perochalasin A)

3D MOL for NP0333714 (perochalasin A)

3D SDF for NP0333714 (perochalasin A)

3D-SDF for NP0333714 (perochalasin A)

PDB for NP0333714 (perochalasin A)

3D PDB for NP0333714 (perochalasin A)

SMILES for NP0333714 (perochalasin A)

INCHI for NP0333714 (perochalasin A)

Structure for NP0333714 (perochalasin A)

3D Structure for NP0333714 (perochalasin A)