NP-MRD: Showing NP-Card for Phomopsichalasin E (NP0043950)

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Record Information

Version

2.0

Created at

2021-06-22 17:42:23 UTC

Updated at

2021-06-22 17:42:24 UTC

NP-MRD ID

NP0043950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomopsichalasin E

Description

Phomopsichalasin E belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Phomopsichalasin E is found in Phomopsis sp. Xy21. Phomopsichalasin E was first documented in 2016 (Luo, et al.). Based on a literature review very few articles have been published on Phomopsichalasin E.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119422D          

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M  END

NP0043950
     RDKit          3D

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M  END


  Mrv1652306222119422D          

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M  END
> <DATABASE_ID>
NP0043950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2[C@@H](CC3=CC=CC=C3)NC(=O)[C@]22[C@@H](C=C1C(O)=O)\C=C\C[C@@H](C)C[C@](C)(O)\C=C\[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO5/c1-17-8-7-11-20-15-21(25(31)32)18(2)24-22(14-19-9-5-4-6-10-19)29-26(33)28(20,24)23(30)12-13-27(3,34)16-17/h4-7,9-13,15,17-18,20,22-24,30,34H,8,14,16H2,1-3H3,(H,29,33)(H,31,32)/b11-7+,13-12+/t17-,18+,20-,22-,23+,24-,27-,28+/m1/s1

> <INCHI_KEY>
FZMOWDZENBQKIA-XROCEZICSA-N

> <FORMULA>
C28H35NO5

> <MOLECULAR_WEIGHT>
465.59

> <EXACT_MASS>
465.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02389349590192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,6aR,10R,12S,15S,15aR,15bS)-3-benzyl-12,15-dihydroxy-4,10,12-trimethyl-1-oxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.216139864333332

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.823335718320926

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.508071159941759

> <JCHEM_PKA_STRONGEST_BASIC>
-0.36906491696174737

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
133.1574

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6aR,10R,12S,15S,15aR,15bS)-3-benzyl-12,15-dihydroxy-4,10,12-trimethyl-1-oxo-2H,3H,4H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043950
     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
    6.0831   -0.0653   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.1441    0.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0528   -1.1068    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.0052   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.3211   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.8921    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0067   -2.9192    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -2.4901    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -3.4462    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -4.6819    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -3.1619    3.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.0336    2.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2858   -0.6680    2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -0.2190    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2613   -0.1647    0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6687    1.2790   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    1.4588   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.6182   -2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.7821   -2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623    1.7946   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    1.6343   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    1.4693   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.7982   -1.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -1.6159   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -2.7280   -1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.8985   -0.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9432   -0.1183   -0.9647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2276   -0.9553   -2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    1.2061   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.1493   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    1.9164   -0.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5890    3.2990   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.7065    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    0.9163   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -0.2854    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.9062   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715   -0.8865   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.8606    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -0.9290    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -1.7113    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -2.4810   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -3.0436   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.2735    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -3.9556    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -3.7412    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -0.7678    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    0.4267    3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -1.0133    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.1549    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.7915    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.6973    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.9105   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.7281    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    1.6151   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    1.9045   -3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4124    1.9244   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3251    1.6419   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    1.3425    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.6432   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.0217   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.8839   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.4328   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    3.1684   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    3.3877   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    3.3397    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    4.0847   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    2.1192    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.5368   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    0.2831   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34  2  1  0
 26  6  1  0
 26 14  1  0
 22 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  1
  7 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  1
 15 51  1  1
 16 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      12.153   1.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.755   2.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.474   0.588   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.947   0.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.285   1.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.757   2.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.535   1.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.113   2.143   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.820   1.113   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.250   1.451   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.821  -0.492   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.912   3.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.434   4.253   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.134   4.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.256   6.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.984   7.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   8.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.263   9.731   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.641  11.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.123  11.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.227  10.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.848   9.075   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.753   6.501   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.125   5.245   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.897   5.406   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.557   4.017   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.779   4.954   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.287   6.707   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.201   4.364   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.423   5.302   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.846   4.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.797   6.022   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.506   4.936   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.047   3.185   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   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                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   14    6   27                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    NP0043950
HETATM    1  C1  UNL     1       6.083  -0.065  -0.207  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.606   0.144   0.176  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.053  -1.107   0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.295  -2.005  -0.171  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.034  -2.321  -0.215  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.890  -1.892   0.604  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.007  -2.919   1.104  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.022  -2.490   1.833  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.945  -3.446   2.366  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.753  -4.682   2.124  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.049  -3.162   3.135  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.096  -1.034   2.023  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.286  -0.668   2.836  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.938  -0.219   0.754  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.261  -0.165   0.052  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.669   1.279  -0.073  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.976   1.459  -0.760  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.056   1.618  -2.113  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.274   1.782  -2.731  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.462   1.795  -2.033  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.386   1.634  -0.669  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.173   1.469  -0.038  1.00  0.00           C  
HETATM   23  N1  UNL     1      -2.065  -0.798  -1.242  1.00  0.00           N  
HETATM   24  C21 UNL     1      -0.913  -1.616  -1.092  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.727  -2.728  -1.651  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.026  -0.899  -0.177  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.943  -0.118  -0.965  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.228  -0.955  -2.055  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.756   1.206  -1.481  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.671   2.149  -1.206  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.891   1.916  -0.383  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.589   3.299  -0.268  1.00  0.00           C  
HETATM   33  O5  UNL     1       2.554   1.707   0.985  1.00  0.00           O  
HETATM   34  C28 UNL     1       3.879   0.916  -0.876  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.614  -0.285   0.741  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.438   0.906  -0.582  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.171  -0.886  -0.943  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.687   0.861   1.053  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.403  -0.929   1.616  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.908  -1.711   1.131  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.965  -2.481  -0.924  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.717  -3.044  -0.998  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.313  -1.274   1.427  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.164  -3.956   0.905  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.410  -3.741   3.875  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.184  -0.768   2.649  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.308   0.427   3.092  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.262  -1.013   2.463  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.150  -1.155   3.845  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.593   0.791   1.080  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.083  -0.697   0.524  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.933   1.910  -0.608  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.785   1.728   0.934  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.151   1.615  -2.693  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.294   1.904  -3.798  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.412   1.924  -2.532  1.00  0.00           H  
HETATM   57  H23 UNL     1      -7.325   1.642  -0.096  1.00  0.00           H  
HETATM   58  H24 UNL     1      -5.094   1.343   1.028  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.676  -0.643  -2.052  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.749  -0.022  -0.249  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.491  -0.884  -2.692  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.113   1.433  -2.085  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.480   3.168  -1.634  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.223   3.388  -1.170  1.00  0.00           H  
HETATM   65  H31 UNL     1       4.227   3.340   0.614  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.826   4.085  -0.326  1.00  0.00           H  
HETATM   67  H33 UNL     1       1.702   2.119   1.203  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.708   1.537  -1.374  1.00  0.00           H  
HETATM   69  H35 UNL     1       3.582   0.283  -1.716  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   34   38
CONECT    3    4   39   40
CONECT    4    5    5   41
CONECT    5    6   42
CONECT    6    7   26   43
CONECT    7    8    8   44
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   11   45
CONECT   12   13   14   46
CONECT   13   47   48   49
CONECT   14   15   26   50
CONECT   15   16   23   51
CONECT   16   17   52   53
CONECT   17   18   18   22
CONECT   18   19   54
CONECT   19   20   20   55
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   58
CONECT   23   24   59
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   29   60
CONECT   28   61
CONECT   29   30   30   62
CONECT   30   31   63
CONECT   31   32   33   34
CONECT   32   64   65   66
CONECT   33   67
CONECT   34   68   69
END

NP0043950
     RDKit          3D

69 72  0  0  0  0  0  0  0  0999 V2000
    6.0831   -0.0653   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.1441    0.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0528   -1.1068    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -2.0052   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.3211   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.8921    0.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0067   -2.9192    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -2.4901    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -3.4462    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -4.6819    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -3.1619    3.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.0336    2.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2858   -0.6680    2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -0.2190    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2613   -0.1647    0.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6687    1.2790   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    1.4588   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.6182   -2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    1.7821   -2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623    1.7946   -2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    1.6343   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    1.4693   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.7982   -1.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -1.6159   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -2.7280   -1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257   -0.8985   -0.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9432   -0.1183   -0.9647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2276   -0.9553   -2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    1.2061   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.1493   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    1.9164   -0.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5890    3.2990   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.7065    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    0.9163   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -0.2854    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    0.9062   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715   -0.8865   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.8606    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -0.9290    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -1.7113    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -2.4810   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -3.0436   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.2735    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -3.9556    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -3.7412    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -0.7678    2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    0.4267    3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -1.0133    2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.1549    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.7915    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.6973    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    1.9105   -0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.7281    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    1.6151   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    1.9045   -3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4124    1.9244   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3251    1.6419   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    1.3425    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.6432   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.0217   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.8839   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    1.4328   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    3.1684   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    3.3877   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    3.3397    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    4.0847   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    2.1192    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.5368   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    0.2831   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34  2  1  0
 26  6  1  0
 26 14  1  0
 22 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  1
  7 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  1
 15 51  1  1
 16 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 27 60  1  1
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅NO₅

Average Mass

465.5900 Da

Monoisotopic Mass

465.25152 Da

IUPAC Name

(3R,4R,6aR,10R,12S,15S,15aR,15bS)-3-benzyl-12,15-dihydroxy-4,10,12-trimethyl-1-oxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

Traditional Name

(3R,4R,6aR,10R,12S,15S,15aR,15bS)-3-benzyl-12,15-dihydroxy-4,10,12-trimethyl-1-oxo-2H,3H,4H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2[C@@H](CC3=CC=CC=C3)NC(=O)[C@]22[C@@H](C=C1C(O)=O)\C=C\C[C@@H](C)C[C@](C)(O)\C=C\[C@@H]2O

InChI Identifier

InChI=1S/C28H35NO5/c1-17-8-7-11-20-15-21(25(31)32)18(2)24-22(14-19-9-5-4-6-10-19)29-26(33)28(20,24)23(30)12-13-27(3,34)16-17/h4-7,9-13,15,17-18,20,22-24,30,34H,8,14,16H2,1-3H3,(H,29,33)(H,31,32)/b11-7+,13-12+/t17-,18+,20-,22-,23+,24-,27-,28+/m1/s1

InChI Key

FZMOWDZENBQKIA-XROCEZICSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phomopsis sp. Xy21	Linigton's dataset	Yan-Fang Luo, Min Zhang, Jun-Gui Dai, Patchara Pedpradab, Wen-Jing Wang, Jun Wu. Cytochalasins fr...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindole
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Secondary alcohol
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.14	ALOGPS
logP	3.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	51.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

78442047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yan-Fang Luo, Min Zhang, Jun-Gui Dai, Patchara Pedpradab, Wen-Jing Wang, Jun Wu (2016). Yan-Fang Luo, Min Zhang, Jun-Gui Dai, Patchara Pedpradab, Wen-Jing Wang, Jun Wu. Cytochalasins from mangrove endophytic fungi Phomopsis spp. xy21 and xy22 Phytochemistry Letters Volume 17, September 2016, Pages 162-166 DOI: 10.1016/j.phytol.2016.07.027. Phytochemistry Letters.

Showing NP-Card for Phomopsichalasin E (NP0043950)

MOL for NP0043950 (Phomopsichalasin E)

3D MOL for NP0043950 (Phomopsichalasin E)

3D SDF for NP0043950 (Phomopsichalasin E)

3D-SDF for NP0043950 (Phomopsichalasin E)

PDB for NP0043950 (Phomopsichalasin E)

3D PDB for NP0043950 (Phomopsichalasin E)

SMILES for NP0043950 (Phomopsichalasin E)

INCHI for NP0043950 (Phomopsichalasin E)

Structure for NP0043950 (Phomopsichalasin E)

3D Structure for NP0043950 (Phomopsichalasin E)