NP-MRD: Showing NP-Card for (1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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 (NP0233160)

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Record Information

Version

2.0

Created at

2022-09-06 14:39:37 UTC

Updated at

2022-09-06 14:39:37 UTC

NP-MRD ID

NP0233160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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

Description

2,2'-Disinomenine 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. (1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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 is found in Sinomenium acutum. (1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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 was first documented in 2008 (PMID: 18081254). Based on a literature review very few articles have been published on 2,2'-disinomenine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216392D          

 48 55  0  0  1  0            999 V2000
   -1.1053   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4396   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -0.8237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6289    0.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8049    0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5169   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 46  1  0  0  0  0
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M  END

     RDKit          3D

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 44  6  1  0
 34 20  1  0
 40  8  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  1
  7 55  1  0
  7 56  1  0
  9 57  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
 46 91  1  0
 46 92  1  0
 12 58  1  0
 16 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 26 72  1  0
 27 73  1  6
 28 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
M  END


  Mrv1652309062216392D          

 48 55  0  0  1  0            999 V2000
   -1.1053   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -0.8237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6289    0.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8049    0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -0.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    0.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6312    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    2.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    2.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4899    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    1.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2172    0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -2.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304   -1.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7262   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -0.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -2.3538    0.0000 O   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
  3  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  6  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 20 34  1  0  0  0  0
 10 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  8 40  1  0  0  0  0
 41 40  1  1  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  1  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0233160

> <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-QULPKBGFSA-N

> <FORMULA>
C38H44N2O8

> <MOLECULAR_WEIGHT>
656.776

> <EXACT_MASS>
656.309766385

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7923232724769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10S)-3-hydroxy-5-[(1R,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_LOGP>
2.4364969409931665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.991809106562167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42336761733749

> <JCHEM_PKA_STRONGEST_BASIC>
8.654498515318307

> <JCHEM_POLAR_SURFACE_AREA>
118.0

> <JCHEM_REFRACTIVITY>
185.07299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10S)-3-hydroxy-5-[(1R,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                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.063  -1.459   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.550  -0.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.834  -1.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.421  -0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.489  -1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.641   0.187   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.102   0.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.068  -1.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.698  -0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.404  -1.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.668  -0.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.959   1.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.955   2.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.705   0.952   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.866  -0.220   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.192  -1.426   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.740  -1.290   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.213  -3.013   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.933  -3.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.211   1.278   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.045   2.572   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.719   4.077   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.425   4.912   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.512   6.511   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.080   4.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.914   3.292   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.053   2.293   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.405   1.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.706   0.288   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.463   0.202   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.186   2.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.451  -0.727   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.161  -2.325   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.910  -0.233   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.479  -2.698   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.849  -4.314   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.319  -6.055   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.849  -3.401   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.065  -5.179   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.143  -2.567   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.337  -3.070   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.822  -3.526   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.857  -2.385   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -9.781  -0.847   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0     -11.209  -0.096   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.934  -3.705   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.682  -2.807   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.838  -4.394   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21   27   34                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   13                                                       
CONECT   27   25   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   20                                                       
CONECT   35   10   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    8   41                                                  
CONECT   41   40    5   42   46                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    6   45                                                  
CONECT   45   44                                                            
CONECT   46   41   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47                                                            
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

Not Available

Traditional Name

Not Available

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-QULPKBGFSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

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

Neolignan skeleton
Morphinan
Phenanthrene
Benzazocine
Isoquinolone
Tetralin
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Phenol
Benzenoid
Piperidine
Cyclic ketone
Ketone
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038197

Chemspider ID

23314621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jin HZ, Wang XL, Wang HB, Wang YB, Lin LP, Ding J, Qin GW: Morphinane alkaloid dimers from Sinomenium acutum. J Nat Prod. 2008 Jan;71(1):127-9. doi: 10.1021/np0704654. Epub 2007 Dec 15. [PubMed:18081254 ]
LOTUS database [Link]

Showing NP-Card for (1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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 (NP0233160)

MOL for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

3D MOL for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

3D SDF for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

3D-SDF for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

PDB for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

3D PDB for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

SMILES for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

INCHI for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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 for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)

3D Structure for NP0233160 ((1r,9s,10s)-3-hydroxy-5-[(1r,9s,10s)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-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)