NP-MRD: Showing NP-Card for neostemofoline (NP0033478)

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Record Information

Version

2.0

Created at

2021-06-20 00:00:39 UTC

Updated at

2021-06-30 00:03:16 UTC

NP-MRD ID

NP0033478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neostemofoline

Provided By

JEOL Database JEOL Logo

Description

Neostemofoline belongs to the class of organic compounds known as 1,4-oxazepines. These are organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively. neostemofoline is found in Stemona japonica. neostemofoline was first documented in 2008 (PMID: 18163592). Based on a literature review very few articles have been published on Neostemofoline.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202102003D          

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 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2O\C(=C3/OC(=O)C(=C3OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2([H])N3C([H])([H])[C@]1([H])O[C@@]([H])(C2([H])[H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO5/c1-5-6-7-14-16-9-15-18-11(2)20(21-19(25-4)12(3)22(24)28-21)27-17(18)8-13(26-16)10-23(14)15/h8,11,13-16,18H,5-7,9-10H2,1-4H3/b21-20-/t11-,13+,14+,15-,16-,18+/m0/s1

> <INCHI_KEY>
OWMYSJJZAWEDSL-OXANELBPSA-N

> <FORMULA>
C22H29NO5

> <MOLECULAR_WEIGHT>
387.476

> <EXACT_MASS>
387.204573038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.99530766911773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,3S,4R,5S,6Z,10R,13R)-13-butyl-5-methyl-7,14-dioxa-12-azatetracyclo[8.3.1.0^{3,12}.0^{4,8}]tetradec-8-en-6-ylidene]-4-methoxy-3-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
1.8037835269999993

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.63491977118652

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
107.9269

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,3S,4R,5S,6Z,10R,13R)-13-butyl-5-methyl-7,14-dioxa-12-azatetracyclo[8.3.1.0^{3,12}.0^{4,8}]tetradec-8-en-6-ylidene]-4-methoxy-3-methylfuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -0.364  -7.183   1.221  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.296  -6.164   0.094  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.567  -5.317   0.027  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.492  -4.293  -1.111  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.789  -3.471  -1.239  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.772  -2.429  -2.360  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.859  -1.349  -1.796  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.155  -1.390  -0.278  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.684  -0.043   0.285  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.731   0.638  -0.555  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.628   0.044  -1.353  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.820  -1.445  -1.457  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.477  -2.224  -0.159  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.039  -2.594  -0.055  0.00  0.00           N+0
HETATM   15  O   UNK     0      -4.108  -1.930  -2.618  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.527   2.000  -0.583  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.237   2.286  -0.151  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.726   3.511  -0.355  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.538   4.534  -0.844  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.745   5.643  -0.861  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.114   6.758  -1.195  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.370   5.323  -0.443  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.650   6.397  -0.435  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.397   4.017  -0.168  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.577   3.131   0.170  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.922   3.570   0.259  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.579   1.039   0.398  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.153   1.161   1.866  0.00  0.00           C+0
HETATM   29  H   UNK     0      -1.208  -7.866   1.081  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.554  -7.778   1.250  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.479  -6.688   2.190  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.576  -5.518   0.246  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.149  -6.690  -0.857  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.435  -5.970  -0.122  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.709  -4.802   0.985  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.321  -4.819  -2.058  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.618  -3.652  -0.953  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.614  -4.182  -1.384  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.388  -2.829  -3.302  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.809  -1.617  -1.967  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.023  -0.378  -2.270  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.215  -1.611   0.247  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.111  -0.220   1.282  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.248   0.658  -2.001  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.886  -1.608  -1.662  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.802  -1.680   0.737  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.068  -3.151  -0.138  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.246   7.305   0.027  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.951   6.642  -1.458  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.545   6.140   0.131  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.051   4.245   1.110  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.254   4.030  -0.676  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.550   2.692   0.438  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.712   0.777  -0.220  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.788   0.198   2.239  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.353   1.889   2.013  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.991   1.471   2.501  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   32   33                                             
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5   14    6    4   38                                             
CONECT    6    5    7   15   39                                             
CONECT    7    6    8   40   41                                             
CONECT    8   14    7    9   42                                             
CONECT    9   27   10    8   43                                             
CONECT   10   16    9   11                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   15   45                                             
CONECT   13   14   12   46   47                                             
CONECT   14    8    5   13                                                  
CONECT   15    6   12                                                       
CONECT   16   10   17                                                       
CONECT   17   27   18   16                                                  
CONECT   18   19   24   17                                                  
CONECT   19   20   18                                                       
CONECT   20   21   19   22                                                  
CONECT   21   20                                                            
CONECT   22   23   24   20                                                  
CONECT   23   22   48   49   50                                             
CONECT   24   25   18   22                                                  
CONECT   25   24   26                                                       
CONECT   26   25   51   52   53                                             
CONECT   27    9   17   28   54                                             
CONECT   28   27   55   56   57                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
   -0.3644   -7.1827    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -6.1644    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -5.3167    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -4.2926   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -3.4711   -1.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7723   -2.4288   -2.3597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8586   -1.3490   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.3897   -0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6843   -0.0432    0.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7312    0.6384   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    0.0436   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.4452   -1.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4766   -2.2244   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -2.5939   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -1.9299   -2.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    1.9997   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    2.2859   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    3.5110   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    4.5340   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    5.6430   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    6.7581   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    5.3227   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    6.3969   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.0169   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    3.1311    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    3.5704    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    1.0390    0.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1532    1.1611    1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -7.8662    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -7.7779    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -6.6878    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -5.5175    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -6.6898   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -5.9696   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -4.8019    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -4.8195   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -3.6515   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -4.1816   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -2.8293   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -1.6175   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -0.3776   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -1.6107    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.2197    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.6576   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856   -1.6081   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -1.6801    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -3.1506   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    7.3048    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    6.6419   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    6.1398    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    4.2455    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    4.0304   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    2.6920    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.7767   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    0.1977    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    1.8885    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.4711    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 20 21  2  0
 20 19  1  0
 24 25  1  0
 16 10  1  0
 25 26  1  0
  8 14  1  0
  9 27  1  0
 27 17  1  0
 19 18  1  0
 18 24  1  0
 10  9  1  0
 14  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  0
  5  4  1  0
 24 22  2  0
  4  3  1  0
 10 11  2  0
  3  2  1  0
 22 20  1  0
  2  1  1  0
 11 12  1  0
 27 28  1  0
 18 17  2  0
  9 43  1  1
 14 13  1  0
  8 42  1  1
 12 13  1  0
  6 15  1  0
 12 15  1  0
 17 16  1  0
  5 38  1  6
 27 54  1  6
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉NO₅

Average Mass

387.4760 Da

Monoisotopic Mass

387.20457 Da

IUPAC Name

5-[(1S,3S,4R,5S,6Z,10R,13R)-13-butyl-5-methyl-7,14-dioxa-12-azatetracyclo[8.3.1.0^{3,12}.0^{4,8}]tetradec-8-en-6-ylidene]-4-methoxy-3-methyl-2,5-dihydrofuran-2-one

Traditional Name

5-[(1S,3S,4R,5S,6Z,10R,13R)-13-butyl-5-methyl-7,14-dioxa-12-azatetracyclo[8.3.1.0^{3,12}.0^{4,8}]tetradec-8-en-6-ylidene]-4-methoxy-3-methylfuran-2-one

CAS Registry Number

Not Available

SMILES

[H]C1=C2O\C(=C3/OC(=O)C(=C3OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2([H])N3C([H])([H])[C@]1([H])O[C@@]([H])(C2([H])[H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H29NO5/c1-5-6-7-14-16-9-15-18-11(2)20(21-19(25-4)12(3)22(24)28-21)27-17(18)8-13(26-16)10-23(14)15/h8,11,13-16,18H,5-7,9-10H2,1-4H3/b21-20-/t11-,13+,14+,15-,16-,18+/m0/s1

InChI Key

OWMYSJJZAWEDSL-OXANELBPSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stemona japonica	JEOL database	Tang, C. -P., et al, J. Nat. Prod. 71, 112 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-oxazepines. These are organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazepines

Sub Class

1,4-oxazepines

Direct Parent

1,4-oxazepines

Alternative Parents

Substituents

Para-oxazepine
Azepine
2-furanone
Morpholine
N-alkylpyrrolidine
Oxazinane
Dihydrofuran
Enol ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Monocarboxylic acid or derivatives
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Azacycle
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.2	ALOGPS
logP	1.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.93 m³·mol⁻¹	ChemAxon
Polarizability	43 Å³	ChemAxon
Number of Rings	5	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

28284824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101864263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang CP, Chen T, Velten R, Jeschke P, Ebbinghaus-Kintscher U, Geibel S, Ye Y: Alkaloids from stems and leaves of Stemona japonica and their insecticidal activities. J Nat Prod. 2008 Jan;71(1):112-6. doi: 10.1021/np070427k. Epub 2007 Dec 29. [PubMed:18163592 ]
Tang, C. -P., et al. (2008). Tang, C. -P., et al, J. Nat. Prod. 71, 112 (2008). J. Nat. Prod..

Showing NP-Card for neostemofoline (NP0033478)

MOL for NP0033478 (neostemofoline)

3D MOL for NP0033478 (neostemofoline)

3D SDF for NP0033478 (neostemofoline)

3D-SDF for NP0033478 (neostemofoline)

PDB for NP0033478 (neostemofoline)

3D PDB for NP0033478 (neostemofoline)

SMILES for NP0033478 (neostemofoline)

INCHI for NP0033478 (neostemofoline)

Structure for NP0033478 (neostemofoline)

3D Structure for NP0033478 (neostemofoline)