NP-MRD: Showing NP-Card for Pestalotiopsone B (NP0008355)

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Record Information

Version

2.0

Created at

2020-12-09 05:57:56 UTC

Updated at

2021-07-15 17:00:11 UTC

NP-MRD ID

NP0008355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestalotiopsone B

Provided By

NPAtlas

Description

PESTALOTIOPSONE B belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Pestalotiopsone B is found in Pestalotiopsis sp. Based on a literature review very few articles have been published on PESTALOTIOPSONE B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106093D          

 51 52  0  0  0  0            999 V2000
   -6.1862   -2.1280    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745   -0.7584    0.7098 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4521    0.5035    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0245    0.8228   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106093D          

 51 52  0  0  0  0            999 V2000
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    0.8953    1.2527   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25  8  1  0  0  0  0
 24 12  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C(=O)C([H])=C(OC2=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-3-5-6-7-8-9-16-13-17(22)20-14(11-19(23)24-4-2)10-15(21)12-18(20)25-16/h10,12-13,21H,3-9,11H2,1-2H3

> <INCHI_KEY>
PTBADJJYGVHTHW-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.034866758349345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(2-heptyl-7-hydroxy-4-oxo-4H-chromen-5-yl)acetate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.453803967666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.887126108074149

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.442755716610754

> <JCHEM_PKA_STRONGEST_BASIC>
-5.334903504948445

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
97.44239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2-heptyl-7-hydroxy-4-oxochromen-5-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.1862   -2.1280    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745   -0.7584    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.1998   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    0.4669   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.0861    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    1.3301    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    0.0747    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    0.3375    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.2473    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.5035    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.4362    2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.8228   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    1.0689   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.9445    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.4148    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -1.3133    1.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -0.7261    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -1.9306    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -2.3096    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.3960   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    1.4642   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.7968   -3.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.2122   -2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.8880   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.6502   -0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   -2.1615   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -2.8324    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037   -2.5619    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059   -0.7975    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794   -0.3549    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140   -0.3101   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0677    1.1024   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.4845   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    1.1956   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.5378    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    2.1091    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.7894    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.0275   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.6011    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.4151   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.0011    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    1.5827    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    1.4453    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612   -2.7997    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -1.9883   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.5750    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -2.5997    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -3.2462    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.5969   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    2.7449   -4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    1.2527   -3.1842 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25  8  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  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      -6.186  -2.128   0.488  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.774  -0.758   0.710  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.470   0.200  -0.406  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.003   0.467  -0.589  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.397   1.086   0.638  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.906   1.330   0.521  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.147   0.075   0.291  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.700   0.338   0.200  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.084   0.247   1.349  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.452   0.503   1.185  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.158   0.436   2.195  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.025   0.823  -0.009  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.348   1.069  -0.145  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.342   0.945   0.902  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.870  -0.415   1.067  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.423  -1.313   1.768  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.019  -0.726   0.330  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.699  -1.931   0.321  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.431  -2.310   1.574  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.768   1.396  -1.456  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.925   1.464  -2.516  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.444   1.797  -3.776  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.608   1.212  -2.353  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.137   0.888  -1.097  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.138   0.650  -0.950  0.00  0.00           O+0
HETATM   26  H   UNK     0      -5.410  -2.162  -0.266  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.996  -2.832   0.120  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.804  -2.562   1.447  0.00  0.00           H+0
HETATM   29  H   UNK     0      -7.906  -0.798   0.767  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.479  -0.355   1.711  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.814  -0.310  -1.340  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.068   1.102  -0.214  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.514  -0.485  -0.836  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.862   1.196  -1.431  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.637   0.538   1.546  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.868   2.109   0.735  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.579   1.789   1.474  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.729   2.027  -0.321  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.361  -0.601   1.165  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.524  -0.415  -0.633  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.292  -0.001   2.313  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.221   1.583   0.571  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.111   1.445   1.871  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.961  -2.800   0.161  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.366  -1.988  -0.552  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.215  -1.575   1.855  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.739  -2.600   2.362  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.016  -3.246   1.298  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.816   1.597  -1.566  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.493   2.745  -4.084  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.895   1.253  -3.184  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    4    6   35   36                                             
CONECT    6    5    7   37   38                                             
CONECT    7    6    8   39   40                                             
CONECT    8    7    9   25                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   42   43                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   44   45                                             
CONECT   19   18   46   47   48                                             
CONECT   20   13   21   49                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   50                                                       
CONECT   23   21   24   51                                                  
CONECT   24   23   25   12                                                  
CONECT   25   24    8                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
   -6.1862   -2.1280    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7745   -0.7584    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.1998   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    0.4669   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.0861    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    1.3301    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    0.0747    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    0.3375    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.2473    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.5035    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.4362    2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.8228   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    1.0689   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.9445    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.4148    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -1.3133    1.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -0.7261    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -1.9306    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -2.3096    1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    1.3960   -1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    1.4642   -2.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    1.7968   -3.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.2122   -2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.8880   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.6502   -0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   -2.1615   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964   -2.8324    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037   -2.5619    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9059   -0.7975    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4794   -0.3549    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140   -0.3101   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0677    1.1024   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.4845   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623    1.1956   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    0.5378    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    2.1091    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.7894    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.0275   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612   -0.6011    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -0.4151   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.0011    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    1.5827    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    1.4453    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612   -2.7997    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -1.9883   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.5750    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -2.5997    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159   -3.2462    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.5969   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    2.7449   -4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    1.2527   -3.1842 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13 20  1  0
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 21 22  1  0
 21 23  1  0
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 24 25  1  0
 25  8  1  0
 24 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 14 42  1  0
 14 43  1  0
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 19 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ethyl 2-(2-heptyl-7-hydroxy-4-oxo-4H-chromen-5-yl)acetic acid	Generator

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

ethyl 2-(2-heptyl-7-hydroxy-4-oxo-4H-chromen-5-yl)acetate

Traditional Name

ethyl (2-heptyl-7-hydroxy-4-oxochromen-5-yl)acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=CC(=O)C2=C(O1)C=C(O)C=C2CC(=O)OCC

InChI Identifier

InChI=1S/C20H26O5/c1-3-5-6-7-8-9-16-13-17(22)20-14(11-19(23)24-4-2)10-15(21)12-18(20)25-16/h10,12-13,21H,3-9,11H2,1-2H3

InChI Key

PTBADJJYGVHTHW-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
Pestalotiopsis sp.	NPAtlas	19271764
Rhizophora mucronata	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	4.99	ALOGPS
logP	4.45	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	97.44 m³·mol⁻¹	ChemAxon
Polarizability	39.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011581

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047534

Chemspider ID

24631030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42638459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pestalotiopsone B (NP0008355)

MOL for NP0008355 (Pestalotiopsone B)

3D MOL for NP0008355 (Pestalotiopsone B)

3D SDF for NP0008355 (Pestalotiopsone B)

3D-SDF for NP0008355 (Pestalotiopsone B)

PDB for NP0008355 (Pestalotiopsone B)

3D PDB for NP0008355 (Pestalotiopsone B)

SMILES for NP0008355 (Pestalotiopsone B)

INCHI for NP0008355 (Pestalotiopsone B)

Structure for NP0008355 (Pestalotiopsone B)

3D Structure for NP0008355 (Pestalotiopsone B)