NP-MRD: Showing NP-Card for perochalasin B + epi-perochalasin B (NP0333715)

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Record Information

Version

2.0

Created at

2024-08-09 23:58:21 UTC

Updated at

2025-12-20 05:41:05 UTC

NP-MRD ID

NP0333715

Natural Product DOI

https://doi.org/10.57994/3194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perochalasin B + epi-perochalasin B

Description

Perochalasin B + epi-perochalasin B 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 B + epi-perochalasin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04242302312D          

 76 82  0  0  1  0            999 V2000
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M  END


  Mrv2104 04242302312D          

 76 82  0  0  1  0            999 V2000
   -1.3249    0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  1  0  0  0  0
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 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 40  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 59 58  1  0  0  0  0
 59 53  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  1  0  0  0
 47 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 43 66  1  0  0  0  0
 66 67  1  0  0  0  0
 42 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  2  0  0  0  0
 69 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333715

> <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](O)C[C@]1(C)O)[C@H](O)C(C)=C2C.[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](O)C[C@]1(C)O)[C@H](O)C(C)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/2C28H38N2O7/c2*1-15(25-27(4,34)14-22(31)37-30-25)7-6-8-20-24(32)17(3)16(2)23-21(29-26(33)28(20,23)35)13-18-9-11-19(36-5)12-10-18/h2*6,8-12,15,20-24,31-32,34-35H,7,13-14H2,1-5H3,(H,29,33)/b2*8-6+/t15-,20-,21-,22+,23-,24+,27-,28+;15-,20-,21-,22-,23-,24+,27-,28+/m00/s1

> <INCHI_KEY>
NUKXKRDGCOLQGD-WOGZMJOASA-N

> <FORMULA>
C56H76N4O14

> <MOLECULAR_WEIGHT>
1029.238

> <EXACT_MASS>
1028.535803143

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
54.45434766472537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.0259267889999992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173128616924572

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509863185075496

> <JCHEM_PKA_STRONGEST_BASIC>
1.4040986138203673

> <JCHEM_POLAR_SURFACE_AREA>
140.84

> <JCHEM_REFRACTIVITY>
138.51799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6R)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one; (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6S)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-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      -2.473   0.687   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.997  -0.777   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.902  -2.023   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.997  -3.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.533  -2.793   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       0.801  -2.023   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -0.533  -1.253   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.694   0.278   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.801  -0.483   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.801   1.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.135   1.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.135   3.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.468   4.137   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.802   3.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.468   5.677   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.135   6.447   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.135   7.987   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.468   8.757   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.468  10.297   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.802   7.987   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.802   6.447   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.341   6.393   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.618   5.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.135  -1.253   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.468  -0.483   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.135  -2.793   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.468  -3.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.801  -3.563   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.801  -5.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.473  -4.734   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.979  -5.054   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.455  -6.518   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.962  -6.839   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.992  -5.694   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.499  -6.014   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.974  -7.479   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.516  -4.230   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.010  -3.909   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.242   0.687   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.718  -0.777   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      16.813  -2.023   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      17.718  -3.269   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.183  -2.793   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      20.517  -2.023   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      19.183  -1.253   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.022   0.278   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      20.517  -0.483   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.517   1.057   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.850   1.827   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.850   3.367   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.184   4.137   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.518   3.367   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.184   5.677   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      21.850   6.447   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      21.850   7.987   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.184   8.757   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      23.184  10.297   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      24.518   7.987   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.518   6.447   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      26.057   6.393   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      25.334   5.141   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.850  -1.253   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      23.184  -0.483   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      21.850  -2.793   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.184  -3.563   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.517  -3.563   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.517  -5.103   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.242  -4.734   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.736  -5.054   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.260  -6.518   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.754  -6.839   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.723  -5.694   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      11.217  -6.014   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      10.741  -7.479   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.199  -4.230   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.706  -3.909   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6    7   28                                             
CONECT    6    5                                                            
CONECT    7    5    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    5   29                                                  
CONECT   29   28                                                            
CONECT   30    4   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   31                                                       
CONECT   39   40                                                            
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   68                                                  
CONECT   43   42   44   45   66                                             
CONECT   44   43                                                            
CONECT   45   43   40   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48   62                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   47   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   43   67                                                  
CONECT   67   66                                                            
CONECT   68   42   69                                                       
CONECT   69   68   70   76                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73                                                            
CONECT   75   72   76                                                       
CONECT   76   75   69                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₇₆N₄O₁₄

Average Mass

1029.2380 Da

Monoisotopic Mass

1028.53580 Da

IUPAC Name

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

Traditional Name

(3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6R)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one; (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6S)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-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](O)C[C@]1(C)O)[C@H](O)C(C)=C2C.[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](O)C[C@]1(C)O)[C@H](O)C(C)=C2C

InChI Identifier

InChI=1S/2C28H38N2O7/c2*1-15(25-27(4,34)14-22(31)37-30-25)7-6-8-20-24(32)17(3)16(2)23-21(29-26(33)28(20,23)35)13-18-9-11-19(36-5)12-10-18/h2*6,8-12,15,20-24,31-32,34-35H,7,13-14H2,1-5H3,(H,29,33)/b2*8-6+/t15-,20-,21-,22+,23-,24+,27-,28+;15-,20-,21-,22-,23-,24+,27-,28+/m00/s1

InChI Key

NUKXKRDGCOLQGD-WOGZMJOASA-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	2024-08-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2024-08-10	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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Peroneutypa 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
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

Not Available

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	2.03	ChemAxon
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.84 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	138.52 m³·mol⁻¹	ChemAxon
Polarizability	54.45 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.4c00516

Showing NP-Card for perochalasin B + epi-perochalasin B (NP0333715)

MOL for NP0333715 (perochalasin B + epi-perochalasin B)

3D MOL for NP0333715 (perochalasin B + epi-perochalasin B)

3D SDF for NP0333715 (perochalasin B + epi-perochalasin B)

3D-SDF for NP0333715 (perochalasin B + epi-perochalasin B)

PDB for NP0333715 (perochalasin B + epi-perochalasin B)

3D PDB for NP0333715 (perochalasin B + epi-perochalasin B)

SMILES for NP0333715 (perochalasin B + epi-perochalasin B)

INCHI for NP0333715 (perochalasin B + epi-perochalasin B)

Structure for NP0333715 (perochalasin B + epi-perochalasin B)

3D Structure for NP0333715 (perochalasin B + epi-perochalasin B)