NP-MRD: Showing NP-Card for didymochlaenone A (NP0031891)

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Record Information

Version

2.0

Created at

2021-06-19 22:50:29 UTC

Updated at

2021-06-30 00:00:45 UTC

NP-MRD ID

NP0031891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

didymochlaenone A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3577186 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. didymochlaenone A is found in Didymochlaena truncatula. didymochlaenone A was first documented in 2006 (Cao, S., et al.). Based on a literature review very few articles have been published on CHEMBL3577186.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


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  6 32  1  0  0  0  0
 25 47  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]23OC([H])([H])OC2=C([H])C(=O)[C@]([H])(C([H])([H])C([H])=C([H])[H])C3([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-4-6-14-8-9-17(18(10-14)22-3)25-20-12-15(7-5-2)16(21)11-19(20)23-13-24-20/h4-5,8-11,15H,1-2,6-7,12-13H2,3H3/t15-,20-/m1/s1

> <INCHI_KEY>
OVKOILXZORKADM-FOIQADDNSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.391

> <EXACT_MASS>
342.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.28805575375531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7aS)-7a-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-(prop-2-en-1-yl)-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.263690881

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.466599937199465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240615281371618

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
95.50010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7aS)-7a-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-(prop-2-en-1-yl)-6,7-dihydro-2H-1,3-benzodioxol-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.8287    1.6201    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    0.4471    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    0.2335   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.2627   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.6207   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.0792   -2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -1.1870   -2.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -1.5751   -2.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -2.7068   -2.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2225   -2.5954   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.4231   -0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3410   -1.3225    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -1.0405    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -1.8435    3.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -1.5666   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -1.0631   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -2.3221   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -2.8207   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -3.6717   -3.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -4.2111   -3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -3.9500   -2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.1835   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    0.9830   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    2.3795   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    0.6340   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    1.7056    2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    2.5161    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -0.4221    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    1.1549   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696   -0.4909   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -2.3326   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -3.1338   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -3.5373   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.4710   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -0.4796   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.2406    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.5076    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.1159    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -1.5821    3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.7716    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -2.4737   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -3.7600   -4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -5.2928   -3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    2.8632   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    2.5973   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.7958   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.6820   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  6  2  0
 10 11  1  0
  6  7  1  0
 11 15  1  0
  7 22  2  0
 15 17  1  0
 22 25  1  0
 25  4  2  0
 18 19  1  0
  4  3  1  0
 19 20  1  0
  3  2  1  0
 20 21  1  0
  2  1  2  3
 21  9  1  0
 22 23  1  0
 17 18  2  0
 23 24  1  0
 15 16  2  0
  7  8  1  0
  9  8  1  6
  9 18  1  0
 11 12  1  0
 12 13  1  0
  4  5  1  0
 13 14  2  3
 10 33  1  0
 10 34  1  0
 11 35  1  6
 17 41  1  0
 20 42  1  0
 20 43  1  0
  5 31  1  0
  6 32  1  0
 25 47  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  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      -4.829   1.620   1.276  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.579   0.447   0.679  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.584   0.234  -0.809  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.251  -0.263  -1.318  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.054  -1.621  -1.593  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.816  -2.079  -2.046  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.755  -1.187  -2.208  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.479  -1.575  -2.664  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.095  -2.707  -2.038  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.222  -2.595  -0.514  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.146  -1.423  -0.129  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.341  -1.323   1.393  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060  -1.040   2.130  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.539  -1.843   3.066  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.506  -1.567  -0.819  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.536  -1.063  -0.374  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.587  -2.322  -2.094  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.467  -2.821  -2.627  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.490  -3.672  -3.716  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.163  -4.211  -3.698  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.529  -3.950  -2.443  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.940   0.184  -1.955  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.157   0.983  -2.156  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.004   2.380  -1.948  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.184   0.634  -1.502  0.00  0.00           C+0
HETATM   26  H   UNK     0      -4.811   1.706   2.358  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.055   2.516   0.706  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.361  -0.422   1.297  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.849   1.155  -1.343  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.370  -0.491  -1.057  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.866  -2.333  -1.462  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.708  -3.134  -2.276  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.617  -3.537  -0.106  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.235  -2.471  -0.058  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.720  -0.480  -0.490  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.812  -2.241   1.768  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.038  -0.508   1.626  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.542  -0.116   1.880  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.388  -1.582   3.567  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.021  -2.772   3.357  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.566  -2.474  -2.528  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.577  -3.760  -4.508  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.209  -5.293  -3.857  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.950   2.863  -2.181  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.239   2.597  -0.902  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.761   2.796  -2.621  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.355   1.682  -1.276  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    3    1   28                                                  
CONECT    3    4    2   29   30                                             
CONECT    4   25    3    5                                                  
CONECT    5    6    4   31                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6   22    8                                                  
CONECT    8    7    9                                                       
CONECT    9   10   21    8   18                                             
CONECT   10    9   11   33   34                                             
CONECT   11   10   15   12   35                                             
CONECT   12   11   13   36   37                                             
CONECT   13   12   14   38                                                  
CONECT   14   13   39   40                                                  
CONECT   15   11   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   41                                                  
CONECT   18   19   17    9                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42   43                                             
CONECT   21   20    9                                                       
CONECT   22    7   25   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   44   45   46                                             
CONECT   25   22    4   47                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   17                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
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
   -4.8287    1.6201    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789    0.4471    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    0.2335   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.2627   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.6207   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.0792   -2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -1.1870   -2.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -1.5751   -2.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -2.7068   -2.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2225   -2.5954   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.4231   -0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3410   -1.3225    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -1.0405    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -1.8435    3.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062   -1.5666   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -1.0631   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -2.3221   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -2.8207   -2.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -3.6717   -3.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -4.2111   -3.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -3.9500   -2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.1835   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    0.9830   -2.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    2.3795   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    0.6340   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    1.7056    2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    2.5161    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -0.4221    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    1.1549   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696   -0.4909   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -2.3326   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -3.1338   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -3.5373   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.4710   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -0.4796   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -2.2406    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.5076    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.1159    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -1.5821    3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.7716    3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -2.4737   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -3.7600   -4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -5.2928   -3.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    2.8632   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    2.5973   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.7958   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.6820   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  6  2  0
 10 11  1  0
  6  7  1  0
 11 15  1  0
  7 22  2  0
 15 17  1  0
 22 25  1  0
 25  4  2  0
 18 19  1  0
  4  3  1  0
 19 20  1  0
  3  2  1  0
 20 21  1  0
  2  1  2  3
 21  9  1  0
 22 23  1  0
 17 18  2  0
 23 24  1  0
 15 16  2  0
  7  8  1  0
  9  8  1  6
  9 18  1  0
 11 12  1  0
 12 13  1  0
  4  5  1  0
 13 14  2  3
 10 33  1  0
 10 34  1  0
 11 35  1  6
 17 41  1  0
 20 42  1  0
 20 43  1  0
  5 31  1  0
  6 32  1  0
 25 47  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  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

(6R,7aS)-7a-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-(prop-2-en-1-yl)-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-one

Traditional Name

(6R,7aS)-7a-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-(prop-2-en-1-yl)-6,7-dihydro-2H-1,3-benzodioxol-5-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[C@@]23OC([H])([H])OC2=C([H])C(=O)[C@]([H])(C([H])([H])C([H])=C([H])[H])C3([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C20H22O5/c1-4-6-14-8-9-17(18(10-14)22-3)25-20-12-15(7-5-2)16(21)11-19(20)23-13-24-20/h4-5,8-11,15H,1-2,6-7,12-13H2,3H3/t15-,20-/m1/s1

InChI Key

OVKOILXZORKADM-FOIQADDNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Didymochlaena truncatula	JEOL database	Cao, S., et al, J. Nat. Prod. 69, 284 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Ketal
Cyclohexenone
Alkyl aryl ether
Monocyclic benzene moiety
Meta-dioxolane
Vinylogous ester
Cyclic ketone
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxide
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	3.56	ALOGPS
logP	4.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	17.47	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.5 m³·mol⁻¹	ChemAxon
Polarizability	36.29 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	Yes	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

9675849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11501047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao, S., et al. (2006). Cao, S., et al, J. Nat. Prod. 69, 284 (2006). J. Nat. Prod..

Showing NP-Card for didymochlaenone A (NP0031891)

MOL for NP0031891 (didymochlaenone A)

3D MOL for NP0031891 (didymochlaenone A)

3D SDF for NP0031891 (didymochlaenone A)

3D-SDF for NP0031891 (didymochlaenone A)

PDB for NP0031891 (didymochlaenone A)

3D PDB for NP0031891 (didymochlaenone A)

SMILES for NP0031891 (didymochlaenone A)

INCHI for NP0031891 (didymochlaenone A)

Structure for NP0031891 (didymochlaenone A)

3D Structure for NP0031891 (didymochlaenone A)