NP-MRD: Showing NP-Card for Polyozellin (NP0023550)

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Record Information

Version

2.0

Created at

2021-01-06 08:37:07 UTC

Updated at

2021-07-15 17:42:03 UTC

NP-MRD ID

NP0023550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyozellin

Provided By

NPAtlas

Description

Polyozellin is found in Polyozellus multiplex. It was first documented in 1997 (PMID: 9360624). Based on a literature review a significant number of articles have been published on Polyozellin (PMID: 27511641) (PMID: 31918284) (PMID: 29429833) (PMID: 27001283).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

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M  END

     RDKit          3D

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 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C2C(OC3=C2C(OC(=O)C([H])([H])[H])=C2OC4=C([H])C(O[H])=C(O[H])C([H])=C4C2=C3OC(=O)C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3

> <INCHI_KEY>
CCNILPFRYYKQOP-UHFFFAOYSA-N

> <FORMULA>
C22H14O10

> <MOLECULAR_WEIGHT>
438.344

> <EXACT_MASS>
438.058696651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
43.43981713595079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(acetyloxy)-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl acetate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.3295090400000005

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.400828659199775

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.799033626007217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6475326703070703

> <JCHEM_POLAR_SURFACE_AREA>
159.8

> <JCHEM_REFRACTIVITY>
106.584

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(acetyloxy)-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.7088    4.7458   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    3.3889   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.0437   -1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    2.4574    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.1882    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.9710    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    1.7651    0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    1.1603    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.6188    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    0.7116    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    1.1211    0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -0.5986    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -1.5123    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -1.0614    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -0.1583    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.2835    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -1.3306   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.5966   -0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -3.5099    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -4.8836    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -3.1231    1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -1.1418   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.9411   -0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -1.2934   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -1.6743   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -0.7867   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -1.2552   -0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    0.5180   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    1.4249    0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.8997    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.0181   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.1221    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    4.7116   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    5.4422   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    5.1681    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    2.6530    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654    2.0666    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -1.2058    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -2.0762   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -5.4944    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -4.8429    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -5.3243   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -2.7079   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.6831   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    2.3779    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.9110    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32  5  1  0
 16  6  1  0
 32 22  2  0
 15  8  1  0
 31 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 25 43  1  0
 27 44  1  0
 29 45  1  0
 30 46  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       1.709   4.746  -0.180  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.173   3.389  -0.376  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.810   3.044  -1.523  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.043   2.457   0.646  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.525   1.188   0.382  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.857   0.971   0.419  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.848   1.765   0.669  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.002   1.160   0.601  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.292   1.619   0.790  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.306   0.712   0.642  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.625   1.121   0.822  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.060  -0.599   0.319  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.074  -1.512   0.169  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.754  -1.061   0.127  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.745  -0.158   0.275  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.371  -0.284   0.158  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.535  -1.331  -0.141  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.021  -2.597  -0.407  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.149  -3.510   0.648  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.662  -4.884   0.441  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.811  -3.123   1.792  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.849  -1.142  -0.185  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.859  -1.941  -0.437  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.000  -1.293  -0.358  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.325  -1.674  -0.531  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.367  -0.787  -0.389  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.660  -1.255  -0.581  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.078   0.518  -0.064  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.127   1.425   0.082  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.750   0.900   0.110  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.702   0.018  -0.031  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.312   0.122   0.082  0.00  0.00           C+0
HETATM   33  H   UNK     0       2.823   4.712  -0.286  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.334   5.442  -0.955  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.513   5.168   0.819  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.465   2.653   1.044  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.865   2.067   1.059  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.027  -1.206   0.301  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.538  -2.076  -0.126  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.385  -5.494   1.311  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.776  -4.843   0.373  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.229  -5.324  -0.485  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.530  -2.708  -0.787  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.479  -0.683  -0.499  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.890   2.378   0.321  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.538   1.911   0.362  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   37                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   38                                                       
CONECT   14   12   15   39                                                  
CONECT   15   14   16    8                                                  
CONECT   16   15   17    6                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   40   41   42                                             
CONECT   21   19                                                            
CONECT   22   17   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   44                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   45                                                       
CONECT   30   28   31   46                                                  
CONECT   31   30   32   24                                                  
CONECT   32   31    5   22                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    1.7088    4.7458   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    3.3889   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.0437   -1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    2.4574    0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.1882    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.9710    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    1.7651    0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    1.1603    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.6188    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3056    0.7116    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254    1.1211    0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -0.5986    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -1.5123    0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -1.0614    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447   -0.1583    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3705   -0.2835    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -1.3306   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.5966   -0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -3.5099    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -4.8836    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -3.1231    1.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -1.1418   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589   -1.9411   -0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -1.2934   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -1.6743   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -0.7867   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -1.2552   -0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    0.5180   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267    1.4249    0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    0.8997    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    0.0181   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.1221    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    4.7116   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339    5.4422   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    5.1681    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    2.6530    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654    2.0666    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -1.2058    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -2.0762   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -5.4944    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -4.8429    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292   -5.3243   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -2.7079   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -0.6831   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    2.3779    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.9110    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32  5  1  0
 16  6  1  0
 32 22  2  0
 15  8  1  0
 31 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  9 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 25 43  1  0
 27 44  1  0
 29 45  1  0
 30 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
12-(Acetyloxy)-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0,.0,.0,]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-2-yl acetic acid	Generator

Chemical Formula

C₂₂H₁₄O₁₀

Average Mass

438.3440 Da

Monoisotopic Mass

438.05870 Da

IUPAC Name

12-(acetyloxy)-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl acetate

Traditional Name

12-(acetyloxy)-6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C2C3=CC(O)=C(O)C=C3OC2=C(OC(C)=O)C2=C1OC1=CC(O)=C(O)C=C21

InChI Identifier

InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3

InChI Key

CCNILPFRYYKQOP-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
Polyozellus multiplex	NPAtlas	9360624

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Benzodifuran
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	3.32	ALOGPS
logP	2.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.58 m³·mol⁻¹	ChemAxon
Polarizability	43.44 Å³	ChemAxon
Number of Rings	5	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

NPA016153

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016364

Chemspider ID

338925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polyozellin

METLIN ID

Not Available

PubChem Compound

382514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hwang JS, Song KS, Kim WG, Lee TH, Koshino H, Yoo ID: Polyozellin, a new inhibitor of prolyl endopeptidase from Polyozellus multiplex. J Antibiot (Tokyo). 1997 Sep;50(9):773-7. doi: 10.7164/antibiotics.50.773. [PubMed:9360624 ]
Chon SH, Yang EJ, Lee T, Song KS: beta-Secretase (BACE1) inhibitory and neuroprotective effects of p-terphenyls from Polyozellus multiplex. Food Funct. 2016 Sep 14;7(9):3834-42. doi: 10.1039/c6fo00538a. Epub 2016 Aug 11. [PubMed:27511641 ]
Jeong NH, Lee S, Choi JK, Choi YA, Kim MJ, Lee HS, Shin TY, Jang YH, Song KS, Kim SH: Polyozellin alleviates atopic dermatitis-like inflammatory and pruritic responses in activated keratinocytes and mast cells. Biomed Pharmacother. 2020 Feb;122:109743. doi: 10.1016/j.biopha.2019.109743. Epub 2019 Dec 30. [PubMed:31918284 ]
Takahashi S, Kawano T, Nakajima N, Suda Y, Usukhbayar N, Kimura KI, Koshino H: Synthesis of polyozellin, a prolyl oligopeptidase inhibitor, and its structural revision. Bioorg Med Chem Lett. 2018 Mar 1;28(5):930-933. doi: 10.1016/j.bmcl.2018.01.054. Epub 2018 Jan 31. [PubMed:29429833 ]
Jung B, Yang EJ, Bae JS: Suppressive effects of polyozellin on TGFBIp-mediated septic responses in human endothelial cells and mice. Nutr Res. 2016 Apr;36(4):380-389. doi: 10.1016/j.nutres.2015.12.009. Epub 2015 Dec 18. [PubMed:27001283 ]

Showing NP-Card for Polyozellin (NP0023550)

MOL for NP0023550 (Polyozellin)

3D MOL for NP0023550 (Polyozellin)

3D SDF for NP0023550 (Polyozellin)

3D-SDF for NP0023550 (Polyozellin)

PDB for NP0023550 (Polyozellin)

3D PDB for NP0023550 (Polyozellin)

SMILES for NP0023550 (Polyozellin)

INCHI for NP0023550 (Polyozellin)

Structure for NP0023550 (Polyozellin)

3D Structure for NP0023550 (Polyozellin)