NP-MRD: Showing NP-Card for (+)-2,2'-Disinomenine (NP0076018)

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Record Information

Version

2.0

Created at

2022-04-28 21:12:38 UTC

Updated at

2022-04-28 21:12:38 UTC

NP-MRD ID

NP0076018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-2,2'-Disinomenine

Description

(1R,9S,10S)-3-hydroxy-5-[(1S,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2,4,6,11-tetraen-5-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2,4,6,11-tetraen-13-one belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. (+)-2,2'-Disinomenine is found in Sinomenium acutum . Based on a literature review very few articles have been published on (1R,9S,10S)-3-hydroxy-5-[(1S,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2,4,6,11-tetraen-5-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]Heptadeca-2,4,6,11-tetraen-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223122D          

 48 55  0  0  1  0            999 V2000
    7.7974    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  3  1  1  0  0  0
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  3 48  1  0  0  0  0
M  END

     RDKit          3D

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  1 49  1  0
  1 50  1  0
  1 51  1  0
 46 91  1  0
 46 92  1  0
M  END


  Mrv1652304282223122D          

 48 55  0  0  1  0            999 V2000
    7.7974    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211    1.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    0.5907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5965    1.6956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1336    2.3785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3658    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    2.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9853    0.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6523    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -0.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2783   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -0.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    3.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    3.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3165    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765    3.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022    2.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0651    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0693    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  1  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 13 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
  4 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
  5 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C[C@@H]2[C@@H]3CC4=CC(=C(OC)C(O)=C4[C@]2(CCN3C)CC1=O)C1=CC2=C(C(O)=C1OC)[C@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)13-19-11-21(35(47-5)33(43)31(19)37)22-12-20-14-26-24-16-30(46-4)28(42)18-38(24,8-10-40(26)2)32(20)34(44)36(22)48-6/h11-12,15-16,23-26,43-44H,7-10,13-14,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38+/m1/s1

> <INCHI_KEY>
HPPAEVBARLOWJB-OQECLIHESA-N

> <FORMULA>
C38H44N2O8

> <MOLECULAR_WEIGHT>
656.776

> <EXACT_MASS>
656.309766385

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95525692383567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10S)-3-hydroxy-5-[(1S,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-5-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,11-tetraen-13-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.436496940993167

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.991809106562163

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42336761733749

> <JCHEM_PKA_STRONGEST_BASIC>
8.65449851531831

> <JCHEM_POLAR_SURFACE_AREA>
118.00000000000001

> <JCHEM_REFRACTIVITY>
185.07299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10S)-3-hydroxy-5-[(1S,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-5-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,11-tetraen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      14.555   4.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.450   3.844   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      15.533   2.145   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.399   1.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.180   3.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.316   4.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.883   3.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.583   4.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.218   3.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.153   2.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.788   1.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.488   2.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.271   1.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.081   2.945   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.542   3.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.706   1.293   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.951   2.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.358   1.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.521   0.043   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.928  -0.582   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.276  -0.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.868  -0.238   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.386  -0.704   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.344   0.429   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.409   1.968   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.012   2.617   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.059   0.273   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.359  -0.552   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.724   0.161   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.024  -0.664   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.959  -2.203   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.294  -2.091   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.603   2.481   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.441   4.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.453   1.588   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.818   2.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.860   1.167   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.918   4.777   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.982   6.316   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.647   6.204   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.988   5.825   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.524   5.936   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.196   7.322   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.388   4.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.716   3.276   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.924   4.772   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.788   3.498   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.929   1.496   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    1    7   41                                             
CONECT    7    6    8   36                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   15   26                                                  
CONECT   26   25                                                            
CONECT   27   22   13   28                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   11   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   28                                                            
CONECT   33   18   34                                                       
CONECT   34   33                                                            
CONECT   35   10   36                                                       
CONECT   36   35    7   37                                                  
CONECT   37   36    4                                                       
CONECT   38    9   39                                                       
CONECT   39   38                                                            
CONECT   40    8                                                            
CONECT   41    6   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44    5                                                       
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48    3                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄N₂O₈

Average Mass

656.7760 Da

Monoisotopic Mass

656.30977 Da

IUPAC Name

(1R,9S,10S)-3-hydroxy-5-[(1S,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-5-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,11-tetraen-13-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C[C@@H]2[C@@H]3CC4=CC(=C(OC)C(O)=C4[C@]2(CCN3C)CC1=O)C1=CC2=C(C(O)=C1OC)[C@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3

InChI Identifier

InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)13-19-11-21(35(47-5)33(43)31(19)37)22-12-20-14-26-24-16-30(46-4)28(42)18-38(24,8-10-40(26)2)32(20)34(44)36(22)48-6/h11-12,15-16,23-26,43-44H,7-10,13-14,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38+/m1/s1

InChI Key

HPPAEVBARLOWJB-OQECLIHESA-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
Sinomenium acutum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Neolignan skeleton
Phenanthrene
Benzazocine
Isoquinolone
Tetralin
Anisole
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Alkyl aryl ether
Benzenoid
Piperidine
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.1	ALOGPS
logP	2.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.07 m³·mol⁻¹	ChemAxon
Polarizability	39.96 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162843136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-2,2'-Disinomenine (NP0076018)

MOL for NP0076018 ((+)-2,2'-Disinomenine)

3D MOL for NP0076018 ((+)-2,2'-Disinomenine)

3D SDF for NP0076018 ((+)-2,2'-Disinomenine)

3D-SDF for NP0076018 ((+)-2,2'-Disinomenine)

PDB for NP0076018 ((+)-2,2'-Disinomenine)

3D PDB for NP0076018 ((+)-2,2'-Disinomenine)

SMILES for NP0076018 ((+)-2,2'-Disinomenine)

INCHI for NP0076018 ((+)-2,2'-Disinomenine)

Structure for NP0076018 ((+)-2,2'-Disinomenine)

3D Structure for NP0076018 ((+)-2,2'-Disinomenine)