NP-MRD: Showing NP-Card for 7-chlorofolipastatin (NP0015267)

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Record Information

Version

2.0

Created at

2021-01-06 00:26:30 UTC

Updated at

2021-07-15 17:19:29 UTC

NP-MRD ID

NP0015267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-chlorofolipastatin

Provided By

NPAtlas

Description

7-chlorofolipastatin is found in Aspergillus and Aspergillus unguis. 7-chlorofolipastatin was first documented in 2016 (PMID: 26980608). Based on a literature review very few articles have been published on 7-chlorofolipastatin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117173D          

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M  END

     RDKit          3D

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  Mrv1652306242117173D          

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    5.2412    0.0092    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -2.8807    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -2.0700    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -2.2091   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 28 29  1  0  0  0  0
 12  5  1  0  0  0  0
 28 16  1  0  0  0  0
 29 11  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  6 37  1  0  0  0  0
  8 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C(=C1[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C(=O)OC1=C(C(O[H])=C(Cl)C(\C(=C(/[H])C([H])([H])[H])C([H])([H])[H])=C1O2)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClO5/c1-7-10(3)14-9-15(25)12(5)20-17(14)23(27)29-21-13(6)19(26)18(24)16(11(4)8-2)22(21)28-20/h7-9,25-26H,1-6H3/b10-7+,11-8+

> <INCHI_KEY>
NNSBJESOIUHEGF-UHFFFAOYSA-N

> <FORMULA>
C23H23ClO5

> <MOLECULAR_WEIGHT>
414.88

> <EXACT_MASS>
414.1234015

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.836165943976326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis[(2E)-but-2-en-2-yl]-5-chloro-6,14-dihydroxy-7,15-dimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.830942742666667

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.638912919860871

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.969202954028076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7902653359965757

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
116.17629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis[(2E)-but-2-en-2-yl]-5-chloro-6,14-dihydroxy-7,15-dimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.3682    2.1331    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    1.3875    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.1315    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -0.5515   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.7053    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -2.0785    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -2.9159    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -4.2890    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.4333    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -3.3703    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.1022   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -0.2896   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    1.0971   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.3334   -1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    2.0518   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.7846   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    2.9964   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    4.2405   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    2.9895   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    4.2016    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.8250   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    1.9482   -0.1575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    0.6118   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.5912   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -1.7851   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.7362    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -2.0429    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.5843   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.7182   -0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    1.7107    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    3.2101    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.1095   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    2.0273    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -1.2690    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035    0.1623   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -1.0836   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -2.4891    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -4.6532    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -3.5422   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.9660    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -4.3669    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    4.0553   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    5.0460   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    4.6246    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    5.0768    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -1.9458   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -2.7078   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.5555   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    0.0092    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -2.8807    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -2.0700    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -2.2091   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 23 28  2  0
 28 29  1  0
 12  5  1  0
 28 16  1  0
 29 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.368   2.133   0.367  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.064   1.387   0.467  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.994   0.132   0.182  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.266  -0.552  -0.244  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.825  -0.705   0.138  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.925  -2.079   0.428  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.845  -2.916   0.409  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.965  -4.289   0.703  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.568  -2.433   0.094  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.557  -3.370   0.101  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.421  -1.102  -0.201  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.565  -0.290  -0.171  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.576   1.097  -0.657  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.556   1.333  -1.429  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.635   2.052  -0.331  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.754   1.785  -0.286  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.384   2.996  -0.141  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.592   4.240  -0.060  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.741   2.990  -0.079  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.420   4.202   0.070  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.492   1.825  -0.156  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       5.237   1.948  -0.158  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       2.837   0.612  -0.301  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.618  -0.591  -0.304  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.260  -1.785  -1.137  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.788  -0.736   0.342  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.544  -2.043   0.276  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.432   0.584  -0.366  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.906  -0.718  -0.502  0.00  0.00           O+0
HETATM   30  H   UNK     0      -6.139   1.711   1.032  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.220   3.210   0.572  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.745   2.110  -0.698  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.248   2.027   0.848  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.493  -1.269   0.565  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.104   0.162  -0.278  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.112  -1.084  -1.205  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.886  -2.489   0.675  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.881  -4.653   0.933  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.989  -3.542  -0.900  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.310  -2.966   0.827  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.228  -4.367   0.465  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.459   4.055  -0.339  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.032   5.046  -0.699  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.684   4.625   0.988  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.924   5.077   0.131  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.174  -1.946  -1.821  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.199  -2.708  -0.568  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.430  -1.556  -1.805  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.241   0.009   0.962  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.853  -2.881   0.584  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.356  -2.070   1.024  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.879  -2.209  -0.750  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   34   35   36                                             
CONECT    5    3    6   12                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   38                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9   39   40   41                                             
CONECT   11    9   12   29                                                  
CONECT   12   11   13    5                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   42   43   44                                             
CONECT   19   17   20   21                                                  
CONECT   20   19   45                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   46   47   48                                             
CONECT   26   24   27   49                                                  
CONECT   27   26   50   51   52                                             
CONECT   28   23   29   16                                                  
CONECT   29   28   11                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -5.3682    2.1331    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    1.3875    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.1315    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -0.5515   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.7053    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -2.0785    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -2.9159    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -4.2890    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.4333    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569   -3.3703    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.1022   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -0.2896   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    1.0971   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.3334   -1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    2.0518   -0.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.7846   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    2.9964   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    4.2405   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    2.9895   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    4.2016    0.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.8250   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    1.9482   -0.1575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8366    0.6118   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.5912   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -1.7851   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.7362    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -2.0429    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.5843   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -0.7182   -0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1394    1.7107    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195    3.2101    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.1095   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    2.0273    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -1.2690    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035    0.1623   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -1.0836   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863   -2.4891    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -4.6532    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -3.5422   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.9660    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -4.3669    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    4.0553   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315    5.0460   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    4.6246    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    5.0768    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -1.9458   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -2.7078   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.5555   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    0.0092    0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -2.8807    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -2.0700    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -2.2091   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 23 28  2  0
 28 29  1  0
 12  5  1  0
 28 16  1  0
 29 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₂₃ClO₅

Average Mass

414.8800 Da

Monoisotopic Mass

414.12340 Da

IUPAC Name

4,12-bis[(2E)-but-2-en-2-yl]-5-chloro-6,14-dihydroxy-7,15-dimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

Traditional Name

4,12-bis[(2E)-but-2-en-2-yl]-5-chloro-6,14-dihydroxy-7,15-dimethyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

CAS Registry Number

Not Available

SMILES

CC=C(C)C1=CC(O)=C(C)C2=C1C(=O)OC1=C(C)C(O)=C(Cl)C(C(C)=CC)=C1O2

InChI Identifier

InChI=1S/C23H23ClO5/c1-7-10(3)14-9-15(25)12(5)20-17(14)23(27)29-21-13(6)19(26)18(24)16(11(4)8-2)22(21)28-20/h7-9,25-26H,1-6H3

InChI Key

NNSBJESOIUHEGF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	26980608
Aspergillus unguis	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Aryl chloride
Aryl halide
Benzenoid
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.23	ALOGPS
logP	6.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	116.18 m³·mol⁻¹	ChemAxon
Polarizability	44.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021511

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103835281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uchida R, Nakajyo K, Kobayashi K, Ohshiro T, Terahara T, Imada C, Tomoda H: 7-Chlorofolipastatin, an inhibitor of sterol O-acyltransferase, produced by marine-derived Aspergillus ungui NKH-007. J Antibiot (Tokyo). 2016 Aug;69(8):647-51. doi: 10.1038/ja.2016.27. Epub 2016 Mar 16. [PubMed:26980608 ]

Showing NP-Card for 7-chlorofolipastatin (NP0015267)

MOL for NP0015267 (7-chlorofolipastatin)

3D MOL for NP0015267 (7-chlorofolipastatin)

3D SDF for NP0015267 (7-chlorofolipastatin)

3D-SDF for NP0015267 (7-chlorofolipastatin)

PDB for NP0015267 (7-chlorofolipastatin)

3D PDB for NP0015267 (7-chlorofolipastatin)

SMILES for NP0015267 (7-chlorofolipastatin)

INCHI for NP0015267 (7-chlorofolipastatin)

Structure for NP0015267 (7-chlorofolipastatin)

3D Structure for NP0015267 (7-chlorofolipastatin)