NP-MRD: Showing NP-Card for pochonin N (NP0038163)

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Record Information

Version

2.0

Created at

2021-06-20 20:55:34 UTC

Updated at

2021-06-30 00:10:48 UTC

NP-MRD ID

NP0038163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pochonin N

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1684401 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. pochonin N is found in Pochonia chlamydosporia var. chlamydosporia. pochonin N was first documented in 2009 (Shinonaga, H., et al.). Based on a literature review very few articles have been published on CHEMBL1684401.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122553D          

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M  END

     RDKit          3D

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 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  8 37  1  6  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 34  1  0  0  0  0
 22 47  1  0  0  0  0
 19 45  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1Cl)C([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]([H])(O[H])C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClO7/c1-9-6-11(21)4-2-10(20)3-5-12(22)7-13-16(18(25)26-9)14(23)8-15(24)17(13)19/h2,4,8-11,20-21,23-24H,3,5-7H2,1H3/b4-2-/t9-,10+,11+/m1/s1

> <INCHI_KEY>
UGYZEXDMXHEULY-SLTYSDCVSA-N

> <FORMULA>
C18H21ClO7

> <MOLECULAR_WEIGHT>
384.81

> <EXACT_MASS>
384.0975807

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1435353897094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R,8R)-13-chloro-5,8,14,16-tetrahydroxy-3-methyl-3,4,5,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.3610941419999993

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.843597581551958

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.02316593212761

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8540887838746123

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
96.13169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R,8R)-13-chloro-5,8,14,16-tetrahydroxy-3-methyl-4,5,8,9,10,12-hexahydro-3H-2-benzoxacyclotetradecine-1,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.8264    1.0276    3.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.6931    2.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4889    1.9146    2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    2.6943    1.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158    3.6866    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    3.4043    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.4826   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    3.0023   -1.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8652    3.0149   -1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    1.6433   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.4140   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    0.0570   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    0.6655   -2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.0131   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.1660   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -3.0816   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -2.8661   -2.9635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -4.1950   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -5.0558   -2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -4.4430    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -3.5707    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -3.9164    2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -2.4200    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -1.5516    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -2.0164    3.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.2492    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    1.8174    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.1441    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    1.3368    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.2498    3.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    2.5756    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    1.5432    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    2.0124    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    4.0944    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    3.8891    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    4.0107   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    3.7464   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.4956   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    1.6598   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    1.5229   -3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.5583   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -0.4397   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.5073    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520   -1.4336   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -5.7859   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -5.3097    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -3.4239    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 16 15  2  0
 23 24  1  0
 15 14  1  0
 26 24  1  0
 20 18  2  0
  4  6  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
 23 21  2  0
  2  1  1  0
 21 20  1  0
  4  5  1  0
 26  2  1  0
 12 13  2  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 21 22  1  0
 23 15  1  0
 24 25  2  0
 18 19  1  0
 18 16  1  0
  6 35  1  0
 14 12  1  0
  7 36  1  0
 12 11  1  0
  8  9  1  0
 20 46  1  0
  3 31  1  0
  3 32  1  0
  2 30  1  1
 14 43  1  0
 14 44  1  0
 11 41  1  0
 11 42  1  0
  4 33  1  6
 10 39  1  0
 10 40  1  0
  8 37  1  6
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 34  1  0
 22 47  1  0
 19 45  1  0
  9 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.826   1.028   3.190  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.356   0.693   2.965  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.489   1.915   2.620  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.988   2.694   1.397  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.916   3.687   1.813  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.140   3.404   0.705  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357   3.483  -0.620  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.500   3.002  -1.763  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.865   3.015  -1.376  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.044   1.643  -2.324  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.415   0.414  -1.482  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.893   0.057  -1.573  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.646   0.666  -2.344  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.461  -1.013  -0.654  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.536  -2.166  -0.309  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.142  -3.082  -1.317  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -1.654  -2.866  -2.963  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -0.342  -4.195  -1.011  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.041  -5.056  -2.005  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.058  -4.443   0.294  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.338  -3.571   1.302  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.065  -3.916   2.567  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.101  -2.420   1.018  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.408  -1.552   2.180  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.656  -2.016   3.283  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.228  -0.249   1.872  0.00  0.00           O+0
HETATM   27  H   UNK     0      -2.943   1.817   3.938  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.371   0.144   3.540  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.317   1.337   2.261  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.940   0.250   3.879  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.444   2.576   3.495  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.526   1.543   2.427  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.508   2.012   0.723  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.229   4.094   0.981  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.858   3.889   1.365  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.256   4.011  -0.939  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.406   3.746  -2.563  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.364   2.496  -2.042  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.045   1.660  -2.463  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.477   1.523  -3.325  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.131   0.558  -0.438  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.152  -0.440  -1.869  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.850  -0.507   0.233  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.352  -1.434  -1.139  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.559  -5.786  -1.626  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.660  -5.310   0.550  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.474  -3.424   3.225  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1   26    3   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    6    5    3   33                                             
CONECT    5    4   34                                                       
CONECT    6    4    7   35                                                  
CONECT    7    8    6   36                                                  
CONECT    8   10    7    9   37                                             
CONECT    9    8   38                                                       
CONECT   10   11    8   39   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   13   14   11                                                  
CONECT   13   12                                                            
CONECT   14   15   12   43   44                                             
CONECT   15   16   14   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   20   19   16                                                  
CONECT   19   18   45                                                       
CONECT   20   18   21   46                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   47                                                       
CONECT   23   24   21   15                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24    2                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -2.8264    1.0276    3.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.6931    2.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4889    1.9146    2.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879    2.6943    1.3966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158    3.6866    1.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    3.4043    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.4826   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    3.0023   -1.7628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8652    3.0149   -1.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437    1.6433   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    0.4140   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    0.0570   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455    0.6655   -2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.0131   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -2.1660   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -3.0816   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -2.8661   -2.9635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -4.1950   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -5.0558   -2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -4.4430    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -3.5707    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -3.9164    2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012   -2.4200    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -1.5516    2.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -2.0164    3.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.2492    1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    1.8174    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.1441    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    1.3368    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.2498    3.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    2.5756    3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    1.5432    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    2.0124    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    4.0944    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    3.8891    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    4.0107   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    3.7464   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.4956   -2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    1.6598   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    1.5229   -3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.5583   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -0.4397   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.5073    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520   -1.4336   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -5.7859   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -5.3097    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -3.4239    3.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 16 15  2  0
 23 24  1  0
 15 14  1  0
 26 24  1  0
 20 18  2  0
  4  6  1  0
 10  8  1  0
  8  7  1  0
  7  6  2  0
 23 21  2  0
  2  1  1  0
 21 20  1  0
  4  5  1  0
 26  2  1  0
 12 13  2  0
  4  3  1  0
 16 17  1  0
  3  2  1  0
 21 22  1  0
 23 15  1  0
 24 25  2  0
 18 19  1  0
 18 16  1  0
  6 35  1  0
 14 12  1  0
  7 36  1  0
 12 11  1  0
  8  9  1  0
 20 46  1  0
  3 31  1  0
  3 32  1  0
  2 30  1  1
 14 43  1  0
 14 44  1  0
 11 41  1  0
 11 42  1  0
  4 33  1  6
 10 39  1  0
 10 40  1  0
  8 37  1  6
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 34  1  0
 22 47  1  0
 19 45  1  0
  9 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁ClO₇

Average Mass

384.8100 Da

Monoisotopic Mass

384.09758 Da

IUPAC Name

(3R,5R,8R)-13-chloro-5,8,14,16-tetrahydroxy-3-methyl-3,4,5,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione

Traditional Name

(3R,5R,8R)-13-chloro-5,8,14,16-tetrahydroxy-3-methyl-4,5,8,9,10,12-hexahydro-3H-2-benzoxacyclotetradecine-1,11-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=C1Cl)C([H])([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]([H])(O[H])C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C18H21ClO7/c1-9-6-11(21)4-2-10(20)3-5-12(22)7-13-16(18(25)26-9)14(23)8-15(24)17(13)19/h2,4,8-11,20-21,23-24H,3,5-7H2,1H3/b4-2-/t9-,10+,11+/m1/s1

InChI Key

UGYZEXDMXHEULY-SLTYSDCVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Pochonia chlamydosporia	JEOL database	Shinonaga, H., et al, Tetrahedron 65, 3446 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dihydroxybenzoic acid
4-halophenol
2-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Aryl halide
Benzenoid
Vinylogous acid
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organohalogen compound
Organochloride
Carbonyl group
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	1.73	ALOGPS
logP	2.36	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	96.13 m³·mol⁻¹	ChemAxon
Polarizability	37.14 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26388621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53320828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shinonaga, H., et al. (2009). Shinonaga, H., et al, Tetrahedron 65, 3446 (2009). Tetrahedron.

Showing NP-Card for pochonin N (NP0038163)

MOL for NP0038163 (pochonin N)

3D MOL for NP0038163 (pochonin N)

3D SDF for NP0038163 (pochonin N)

3D-SDF for NP0038163 (pochonin N)

PDB for NP0038163 (pochonin N)

3D PDB for NP0038163 (pochonin N)

SMILES for NP0038163 (pochonin N)

INCHI for NP0038163 (pochonin N)

Structure for NP0038163 (pochonin N)

3D Structure for NP0038163 (pochonin N)