NP-MRD: Showing NP-Card for Rikuzenol (NP0004669)

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Record Information

Version

2.0

Created at

2020-12-09 02:05:56 UTC

Updated at

2021-07-15 16:49:49 UTC

NP-MRD ID

NP0004669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rikuzenol

Provided By

NPAtlas

Description

Rikuzenol is found in Graphis and Graphis scripta. Rikuzenol was first documented in 2003 (PMID: 12843584). Based on a literature review very few articles have been published on 3,12,20-trimethyl-8,15-dioxatetracyclo[14.4.0.0²,⁷.0⁹,¹⁴]Icosa-1(16),2(7),3,5,9,11,13,17,19-nonaene-5,6,10,17,18-pentol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 46 49  0  0  0  0            999 V2000
    5.7091    0.5318   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    0.0221   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8443   -1.7268    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.9639    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.9961    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.7995    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -1.7041    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118083D          

 46 49  0  0  0  0            999 V2000
    5.7091    0.5318   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    0.0221   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C(OC3=C([H])C(=C([H])C(O[H])=C3OC3=C(O[H])C(O[H])=C([H])C(=C23)C([H])([H])[H])C([H])([H])[H])=C1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O7/c1-8-4-13(24)19-14(5-8)27-20-15(9(2)6-11(22)17(20)25)16-10(3)7-12(23)18(26)21(16)28-19/h4-7,22-26H,1-3H3

> <INCHI_KEY>
PSZMLNIAWXBYSK-UHFFFAOYSA-N

> <FORMULA>
C21H18O7

> <MOLECULAR_WEIGHT>
382.368

> <EXACT_MASS>
382.10525292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.48675871046713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,12,20-trimethyl-8,15-dioxatetracyclo[14.4.0.0^{2,7}.0^{9,14}]icosa-1(20),2,4,6,9,11,13,16,18-nonaene-5,6,10,17,18-pentol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.677706391666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
8.130874805547913

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.87857218137298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6872108587558388

> <JCHEM_POLAR_SURFACE_AREA>
127.43000000000002

> <JCHEM_REFRACTIVITY>
102.34550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12,20-trimethyl-8,15-dioxatetracyclo[14.4.0.0^{2,7}.0^{9,14}]icosa-1(20),2,4,6,9,11,13,16,18-nonaene-5,6,10,17,18-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.7091    0.5318   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    0.0221   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -1.2064    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.7268    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.9639    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.9961    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.7995    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -1.7041    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.8676   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -4.0650    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -2.9469   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -4.1843   -0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.7903   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.5288   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    0.7656   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.5425    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.8011    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    1.2288    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.2007    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    2.6049    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    3.4535    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    4.8061    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.9062    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    3.7395   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    1.6087   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.2447   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2506   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.7171   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.0502   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.5275    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518    1.6100   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -1.8292    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -3.4536    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -4.1622    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -5.0485   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.7867   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    1.0619   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.3909   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.4741   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.7283    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    0.3344    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.6069    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    2.9871    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    5.4020    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    3.4152   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    1.6894   -0.9170 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 27  6  1  0
 16  8  1  0
 25 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 28 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       5.709   0.532  -0.288  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.330   0.022  -0.098  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.128  -1.206   0.472  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.844  -1.727   0.670  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.787  -2.964   1.269  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.743  -0.996   0.282  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.702  -1.800   0.604  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.558  -1.704   0.220  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.156  -2.868  -0.019  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.489  -4.065   0.127  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.492  -2.947  -0.437  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.037  -4.184  -0.654  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.193  -1.790  -0.611  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.650  -0.529  -0.393  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.192   0.766  -0.828  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.349  -0.543   0.023  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.094   0.801   0.220  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.224   1.229   0.848  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.091   0.201   1.429  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.251   2.605   1.068  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.234   3.454   0.696  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.300   4.806   0.931  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.122   2.906   0.071  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.928   3.740  -0.316  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.010   1.609  -0.182  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.120   1.245  -0.773  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.929   0.251  -0.291  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.200   0.717  -0.464  0.00  0.00           C+0
HETATM   29  H   UNK     0       6.289  -0.050  -1.017  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.191   0.528   0.733  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.652   1.610  -0.582  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.958  -1.829   0.795  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.000  -3.454   1.556  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.440  -4.162   0.369  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.567  -5.048  -0.541  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.245  -1.787  -0.939  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.232   1.062  -0.713  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.493   0.391  -1.901  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.538   1.474  -1.420  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.650  -0.728   1.886  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.183   0.334   1.556  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.998   0.607   2.529  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.161   2.987   1.573  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.541   5.402   0.648  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.748   3.415  -0.770  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.354   1.689  -0.917  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   28                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   33                                                       
CONECT    6    4    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   34                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   35                                                       
CONECT   13   11   14   36                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   37   38   39                                             
CONECT   16   14   17    8                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   40   41   42                                             
CONECT   20   18   21   43                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   44                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23   45                                                       
CONECT   25   23   26   17                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28    6                                                  
CONECT   28   27    2   46                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   28                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    5.7091    0.5318   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295    0.0221   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -1.2064    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -1.7268    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.9639    1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.9961    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -1.7995    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -1.7041    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.8676   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -4.0650    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -2.9469   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -4.1843   -0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929   -1.7903   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.5288   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    0.7656   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.5425    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.8011    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244    1.2288    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.2007    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514    2.6049    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    3.4535    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    4.8061    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.9062    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    3.7395   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    1.6087   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    1.2447   -0.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2506   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.7171   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.0502   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.5275    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518    1.6100   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -1.8292    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -3.4536    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -4.1622    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -5.0485   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.7867   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    1.0619   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934    0.3909   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.4741   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.7283    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    0.3344    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    0.6069    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    2.9871    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411    5.4020    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476    3.4152   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    1.6894   -0.9170 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28  2  1  0
 27  6  1  0
 16  8  1  0
 25 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 28 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₇

Average Mass

382.3680 Da

Monoisotopic Mass

382.10525 Da

IUPAC Name

3,12,20-trimethyl-8,15-dioxatetracyclo[14.4.0.0^{2,7}.0^{9,14}]icosa-1(20),2,4,6,9,11,13,16,18-nonaene-5,6,10,17,18-pentol

Traditional Name

3,12,20-trimethyl-8,15-dioxatetracyclo[14.4.0.0^{2,7}.0^{9,14}]icosa-1(20),2,4,6,9,11,13,16,18-nonaene-5,6,10,17,18-pentol

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(OC3=C(C(C)=CC(O)=C3O)C3=C(O2)C(O)=C(O)C=C3C)C(O)=C1

InChI Identifier

InChI=1S/C21H18O7/c1-8-4-13(24)19-14(5-8)27-20-15(9(2)6-11(22)17(20)25)16-10(3)7-12(23)18(26)21(16)28-19/h4-7,22-26H,1-3H3

InChI Key

PSZMLNIAWXBYSK-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
Graphis	NPAtlas	12843584
Graphis scripta	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Graphis rikuzensis	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	3.19	ALOGPS
logP	4.68	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	5.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	102.35 m³·mol⁻¹	ChemAxon
Polarizability	39.49 Å³	ChemAxon
Number of Rings	4	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

NPA011655

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031172

Chemspider ID

9167768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10992573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takenaka Y, Tanahashi T, Nagakura N, Hamada N: Phenyl ethers from cultured lichen mycobionts of Graphis scripta var. serpentina and G. rikuzensis. Chem Pharm Bull (Tokyo). 2003 Jul;51(7):794-7. doi: 10.1248/cpb.51.794. [PubMed:12843584 ]

Showing NP-Card for Rikuzenol (NP0004669)

MOL for NP0004669 (Rikuzenol)

3D MOL for NP0004669 (Rikuzenol)

3D SDF for NP0004669 (Rikuzenol)

3D-SDF for NP0004669 (Rikuzenol)

PDB for NP0004669 (Rikuzenol)

3D PDB for NP0004669 (Rikuzenol)

SMILES for NP0004669 (Rikuzenol)

INCHI for NP0004669 (Rikuzenol)

Structure for NP0004669 (Rikuzenol)

3D Structure for NP0004669 (Rikuzenol)