NP-MRD: Showing NP-Card for arisantetralone B (NP0034765)

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Record Information

Version

2.0

Created at

2021-06-20 18:24:01 UTC

Updated at

2021-06-30 00:05:22 UTC

NP-MRD ID

NP0034765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arisantetralone B

Provided By

JEOL Database JEOL Logo

Description

Arisantetralone B belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. arisantetralone B is found in Holostylis reniformis, Schisandra arisanensis and Schisandra henryi. arisantetralone B was first documented in 2009 (Cheng, Y. -B., et al.). Based on a literature review very few articles have been published on Arisantetralone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120243D          

 47 49  0  0  0  0            999 V2000
    1.1126    4.5150    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.0754    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    2.7234    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    1.7377    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.3746    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.7451   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7434   -0.3519   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.2357   -2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.1221   -3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.2207   -4.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.3762   -4.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1564   -0.4731    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2984   -1.0479    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.3728    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1929   -2.8156    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.0252    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0035    2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    2.3367    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    3.2787    2.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    2.0782    4.0754    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    2.7234    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120243D          

 47 49  0  0  0  0            999 V2000
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 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
  4 29  1  0  0  0  0
 25 47  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
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1

> <INCHI_KEY>
WFNWOPFVZGRWFA-RMDKCXRXSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.71459155085385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.6094799373333335

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.944571718757729

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.164711440662105

> <JCHEM_PKA_STRONGEST_BASIC>
-4.594178492718439

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
94.9816

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.1126    4.5150    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.0754    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    2.7234    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    1.7377    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.3746    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.7451   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7434   -0.3519   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.2357   -2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.1221   -3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.2207   -4.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.3762   -4.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.7163   -5.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    0.9543   -5.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.2712   -3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.0874   -1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -0.1711   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.0627   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -0.4731    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2984   -1.0479    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.3728    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1929   -2.8156    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.0252    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0035    2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    2.3367    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    3.2787    2.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    5.6077    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    4.1373    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    4.2328   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    2.0166   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -1.5304   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.4202   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.4752   -5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    1.1971   -6.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    1.8113   -5.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.0588   -5.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    0.4646   -3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.4964    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -1.3313    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -1.9240    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -0.3043    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -1.4524    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.8577   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -3.3149    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -3.4075    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -1.0182    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.7301    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    4.1328    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  9  8  2  0
  9 10  1  0
  8  7  1  0
 18 19  1  0
 11  9  1  0
 20 21  1  0
 15 14  1  0
  6  5  1  0
 14 11  2  0
  5 22  1  0
 15 16  1  0
 22 23  2  0
  7  6  1  0
 23 24  1  0
  6 20  1  0
 24  3  2  0
 20 18  1  0
  3  4  1  0
  4  5  2  0
 18 16  1  0
 24 25  1  0
 15  7  2  0
  3  2  1  0
 16 17  2  0
  2  1  1  0
 12 13  1  0
  8 31  1  0
 14 36  1  0
  6 30  1  6
 20 41  1  1
 18 37  1  1
 10 32  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
  4 29  1  0
 25 47  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 13 33  1  0
 13 34  1  0
 13 35  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       1.113   4.515   0.105  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.078   4.075   1.053  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.298   2.723   1.126  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.626   1.738   0.399  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.949   0.375   0.562  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.230  -0.745  -0.196  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.743  -0.352  -1.579  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.670  -0.236  -2.627  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.238   0.122  -3.899  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.174   0.221  -4.891  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.109   0.376  -4.174  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.381   0.716  -5.473  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.748   0.954  -5.797  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.034   0.271  -3.138  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.611  -0.087  -1.844  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.631  -0.171  -0.763  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.808   0.063  -1.028  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.156  -0.473   0.653  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.298  -1.048   1.494  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.096  -1.373   0.659  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.193  -2.816   0.207  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.956   0.025   1.482  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.628   1.004   2.213  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.293   2.337   2.028  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.966   3.279   2.758  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.075   5.608   0.149  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.116   4.137   0.354  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.401   4.233  -0.914  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.847   2.017  -0.301  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.984  -1.530  -0.359  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.728  -0.420  -2.459  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.673   0.475  -5.691  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.800   1.197  -6.862  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.140   1.811  -5.240  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.355   0.059  -5.628  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.090   0.465  -3.303  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.897   0.496   1.098  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.948  -1.331   2.491  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.754  -1.924   1.020  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.094  -0.304   1.620  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.445  -1.452   1.699  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.631  -2.858  -0.795  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.881  -3.315   0.896  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.729  -3.408   0.195  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.225  -1.018   1.636  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.405   0.730   2.920  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.585   4.133   2.476  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3   24    4    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    6   22    4                                                  
CONECT    6    5    7   20   30                                             
CONECT    7    8    6   15                                                  
CONECT    8    9    7   31                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   32                                                       
CONECT   11   12    9   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   33   34   35                                             
CONECT   14   15   11   36                                                  
CONECT   15   14   16    7                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   19   20   16   37                                             
CONECT   19   18   38   39   40                                             
CONECT   20   21    6   18   41                                             
CONECT   21   20   42   43   44                                             
CONECT   22    5   23   45                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23    3   25                                                  
CONECT   25   24   47                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32   10                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    1.1126    4.5150    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.0754    1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    2.7234    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    1.7377    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.3746    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.7451   -0.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7434   -0.3519   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.2357   -2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.1221   -3.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.2207   -4.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    0.3762   -4.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.7163   -5.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476    0.9543   -5.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.2712   -3.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.0874   -1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -0.1711   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.0627   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -0.4731    0.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2984   -1.0479    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.3728    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1929   -2.8156    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.0252    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    1.0035    2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    2.3367    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    3.2787    2.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    5.6077    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    4.1373    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    4.2328   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    2.0166   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -1.5304   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -0.4202   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.4752   -5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    1.1971   -6.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    1.8113   -5.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    0.0588   -5.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    0.4646   -3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.4964    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -1.3313    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -1.9240    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -0.3043    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -1.4524    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.8577   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -3.3149    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -3.4075    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -1.0182    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.7301    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    4.1328    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  9  8  2  0
  9 10  1  0
  8  7  1  0
 18 19  1  0
 11  9  1  0
 20 21  1  0
 15 14  1  0
  6  5  1  0
 14 11  2  0
  5 22  1  0
 15 16  1  0
 22 23  2  0
  7  6  1  0
 23 24  1  0
  6 20  1  0
 24  3  2  0
 20 18  1  0
  3  4  1  0
  4  5  2  0
 18 16  1  0
 24 25  1  0
 15  7  2  0
  3  2  1  0
 16 17  2  0
  2  1  1  0
 12 13  1  0
  8 31  1  0
 14 36  1  0
  6 30  1  6
 20 41  1  1
 18 37  1  1
 10 32  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
  4 29  1  0
 25 47  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Mass

342.3910 Da

Monoisotopic Mass

342.14672 Da

IUPAC Name

(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

Traditional Name

(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1

InChI Key

WFNWOPFVZGRWFA-RMDKCXRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Holostylis reniformis	Plant	KNApSAcK
Schisandra arisanensis	JEOL database	Cheng, Y. -B., et al, J. Nat. Prod. 72, 1663 (2009)
Schisandra henryi	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Methoxyphenol
Tetralin
Anisole
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.01	ALOGPS
logP	3.61	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.98 m³·mol⁻¹	ChemAxon
Polarizability	36.71 Å³	ChemAxon
Number of Rings	3	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

24659974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13844291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng, Y. -B., et al. (2009). Cheng, Y. -B., et al, J. Nat. Prod. 72, 1663 (2009). J. Nat. Prod..

Showing NP-Card for arisantetralone B (NP0034765)

MOL for NP0034765 (arisantetralone B)

3D MOL for NP0034765 (arisantetralone B)

3D SDF for NP0034765 (arisantetralone B)

3D-SDF for NP0034765 (arisantetralone B)

PDB for NP0034765 (arisantetralone B)

3D PDB for NP0034765 (arisantetralone B)

SMILES for NP0034765 (arisantetralone B)

INCHI for NP0034765 (arisantetralone B)

Structure for NP0034765 (arisantetralone B)

3D Structure for NP0034765 (arisantetralone B)