NP-MRD: Showing NP-Card for dioncophylleine D (NP0028126)

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Record Information

Version

2.0

Created at

2021-06-19 20:05:53 UTC

Updated at

2021-06-29 23:54:42 UTC

NP-MRD ID

NP0028126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dioncophylleine D

Provided By

JEOL Database JEOL Logo

Description

dioncophylleine D is found in Ancistrocladus benomensis. dioncophylleine D was first documented in 2005 (Bringmann, G., et al.). Based on a literature review very few articles have been published on 7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethylisoquinolin-8-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122053D          

 51 54  0  0  0  0            999 V2000
   -2.3143    1.5324    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    2.1710    2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.2240    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    0.8122    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.1201    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -0.6449   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.6281   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -2.9781   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -3.9371   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -3.5780   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -4.5723   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -4.2255   -5.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -5.2764   -6.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -2.9534   -5.7374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.9778   -4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
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 13 37  1  0  0  0  0
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M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192122053D          

 51 54  0  0  0  0            999 V2000
   -2.3143    1.5324    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    2.1710    2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4183   -1.8102   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.1180   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.9662    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    3.5013    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    4.1037    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    3.6555    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 25 24  1  0  0  0  0
 20  6  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 24 22  2  0  0  0  0
  7 18  1  0  0  0  0
 18 17  2  0  0  0  0
  5  4  1  0  0  0  0
 10  9  2  0  0  0  0
  9  8  1  0  0  0  0
 22 21  1  0  0  0  0
  4  3  2  0  0  0  0
 10 17  1  0  0  0  0
  3 28  1  0  0  0  0
 17 15  1  0  0  0  0
 28 25  2  0  0  0  0
 15 14  2  0  0  0  0
 25 26  1  0  0  0  0
 14 12  1  0  0  0  0
 21 20  2  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
 28 20  1  0  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 21 44  1  0  0  0  0
 24 48  1  0  0  0  0
  5 33  1  0  0  0  0
  4 32  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C([H])=C1C1=C([H])C([H])=C(OC([H])([H])[H])C3=C(OC([H])([H])[H])C([H])=C(C([H])=C13)C([H])([H])[H])C([H])=C(N=C2C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H23NO3/c1-13-10-19-17(8-9-20(27-4)23(19)21(11-13)28-5)18-7-6-16-12-14(2)25-15(3)22(16)24(18)26/h6-12,26H,1-5H3

> <INCHI_KEY>
ZVEFMIXBVJXINX-UHFFFAOYSA-N

> <FORMULA>
C24H23NO3

> <MOLECULAR_WEIGHT>
373.452

> <EXACT_MASS>
373.167793605

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.66568653945837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethylisoquinolin-8-ol

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
4.135277817245221

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.667202842794156

> <JCHEM_PKA_STRONGEST_BASIC>
7.17913451282435

> <JCHEM_POLAR_SURFACE_AREA>
51.58

> <JCHEM_REFRACTIVITY>
111.06919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethylisoquinolin-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.3143    1.5324    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    2.1710    2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.2240    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    0.8122    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.1201    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -0.6449   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.6281   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -2.9781   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -3.9371   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -3.5780   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -4.5723   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -4.2255   -5.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -5.2764   -6.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -2.9534   -5.7374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.9778   -4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -0.6002   -5.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -2.2261   -3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -1.2651   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    0.0570   -2.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.2097   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -0.7103   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -0.2917   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -0.8890   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.6424    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    1.1737    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    2.0818    2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    3.3973    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    0.7530    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262    2.3018    4.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    0.7838    3.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.0731    4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.2215    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.4391    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -3.2926    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -4.9776   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -5.6135   -3.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -6.0122   -6.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -4.8325   -7.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -5.7847   -5.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -0.6354   -6.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.1746   -5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.0545   -4.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.5937   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -1.4575   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -0.1918   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4183   -1.8102   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.1180   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.9662    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    3.5013    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    4.1037    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    3.6555    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 25 24  1  0
 20  6  1  0
  2  1  1  0
  6  7  1  0
  6  5  2  0
  8  7  2  0
 24 22  2  0
  7 18  1  0
 18 17  2  0
  5  4  1  0
 10  9  2  0
  9  8  1  0
 22 21  1  0
  4  3  2  0
 10 17  1  0
  3 28  1  0
 17 15  1  0
 28 25  2  0
 15 14  2  0
 25 26  1  0
 14 12  1  0
 21 20  2  0
 12 11  2  0
 11 10  1  0
  3  2  1  0
 15 16  1  0
 28 20  1  0
 12 13  1  0
 22 23  1  0
 18 19  1  0
 21 44  1  0
 24 48  1  0
  5 33  1  0
  4 32  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.314   1.532   4.047  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.080   2.171   2.790  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.865   1.224   1.816  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.544   0.812   1.643  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.239  -0.120   0.664  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.245  -0.645  -0.164  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.840  -1.628  -1.189  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.755  -2.978  -0.834  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.372  -3.937  -1.770  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.061  -3.578  -3.089  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.318  -4.572  -3.997  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.626  -4.226  -5.302  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.034  -5.276  -6.289  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.575  -2.953  -5.737  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.208  -1.978  -4.859  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.188  -0.600  -5.460  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.129  -2.226  -3.499  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.525  -1.265  -2.518  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.601   0.057  -2.894  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.597  -0.210  -0.010  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.641  -0.710  -0.830  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.971  -0.292  -0.706  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.042  -0.889  -1.568  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.285   0.642   0.273  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.277   1.174   1.083  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.681   2.082   2.035  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.696   3.397   1.477  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.920   0.753   0.987  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.626   2.302   4.759  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.112   0.784   3.985  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.395   1.073   4.425  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.243   1.222   2.271  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.795  -0.439   0.540  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.991  -3.293   0.181  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.320  -4.978  -1.454  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.374  -5.614  -3.693  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.233  -6.012  -6.411  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.241  -4.832  -7.268  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.941  -5.785  -5.947  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.482  -0.635  -6.515  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.819  -0.175  -5.419  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.901   0.055  -4.949  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.918   0.594  -2.147  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.420  -1.458  -1.593  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.877  -0.192  -1.696  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.418  -1.810  -1.113  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.655  -1.118  -2.567  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.312   0.966   0.417  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.508   3.501   0.750  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.878   4.104   2.292  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.737   3.656   1.013  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    4   28    2                                                  
CONECT    4    5    3   32                                                  
CONECT    5    6    4   33                                                  
CONECT    6   20    7    5                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   34                                                  
CONECT    9   10    8   35                                                  
CONECT   10    9   17   11                                                  
CONECT   11   12   10   36                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   37   38   39                                             
CONECT   14   15   12                                                       
CONECT   15   17   14   16                                                  
CONECT   16   15   40   41   42                                             
CONECT   17   18   10   15                                                  
CONECT   18    7   17   19                                                  
CONECT   19   18   43                                                       
CONECT   20    6   21   28                                                  
CONECT   21   22   20   44                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   45   46   47                                             
CONECT   24   25   22   48                                                  
CONECT   25   24   28   26                                                  
CONECT   26   27   25                                                       
CONECT   27   26   49   50   51                                             
CONECT   28    3   25   20                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
   -2.3143    1.5324    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    2.1710    2.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.2240    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    0.8122    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -0.1201    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -0.6449   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399   -1.6281   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -2.9781   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -3.9371   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -3.5780   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -4.5723   -3.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -4.2255   -5.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -5.2764   -6.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -2.9534   -5.7374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.9778   -4.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -0.6002   -5.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -2.2261   -3.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -1.2651   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    0.0570   -2.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.2097   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -0.7103   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -0.2917   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -0.8890   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.6424    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    1.1737    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814    2.0818    2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    3.3973    1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    0.7530    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262    2.3018    4.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    0.7838    3.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.0731    4.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.2215    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.4391    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -3.2926    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200   -4.9776   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -5.6135   -3.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -6.0122   -6.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -4.8325   -7.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -5.7847   -5.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -0.6354   -6.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -0.1746   -5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.0545   -4.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.5937   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -1.4575   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -0.1918   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4183   -1.8102   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -1.1180   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3122    0.9662    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    3.5013    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    4.1037    2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    3.6555    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 24  1  0
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  2  1  1  0
  6  7  1  0
  6  5  2  0
  8  7  2  0
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  5  4  1  0
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  9  8  1  0
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  4  3  2  0
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  3 28  1  0
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  3  2  1  0
 15 16  1  0
 28 20  1  0
 12 13  1  0
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 18 19  1  0
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 24 48  1  0
  5 33  1  0
  4 32  1  0
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 23 46  1  0
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  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 19 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₃NO₃

Average Mass

373.4520 Da

Monoisotopic Mass

373.16779 Da

IUPAC Name

7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethylisoquinolin-8-ol

Traditional Name

7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-1,3-dimethylisoquinolin-8-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C([H])C([H])=C1C1=C([H])C([H])=C(OC([H])([H])[H])C3=C(OC([H])([H])[H])C([H])=C(C([H])=C13)C([H])([H])[H])C([H])=C(N=C2C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H23NO3/c1-13-10-19-17(8-9-20(27-4)23(19)21(11-13)28-5)18-7-6-16-12-14(2)25-15(3)22(16)24(18)26/h6-12,26H,1-5H3

InChI Key

ZVEFMIXBVJXINX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ancistrocladus benomensis	JEOL database	Bringmann, G., et al, J. Nat. Prod. 68, 686 (2005)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
Naphthalene
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Methylpyridine
Phenol
Pyridine
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	5.74	ALOGPS
logP	4.14	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.07 m³·mol⁻¹	ChemAxon
Polarizability	42.67 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10181854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135448211

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bringmann, G., et al. (2005). Bringmann, G., et al, J. Nat. Prod. 68, 686 (2005). J. Nat. Prod..

Showing NP-Card for dioncophylleine D (NP0028126)

MOL for NP0028126 (dioncophylleine D)

3D MOL for NP0028126 (dioncophylleine D)

3D SDF for NP0028126 (dioncophylleine D)

3D-SDF for NP0028126 (dioncophylleine D)

PDB for NP0028126 (dioncophylleine D)

3D PDB for NP0028126 (dioncophylleine D)

SMILES for NP0028126 (dioncophylleine D)

INCHI for NP0028126 (dioncophylleine D)

Structure for NP0028126 (dioncophylleine D)

3D Structure for NP0028126 (dioncophylleine D)