NP-MRD: Showing NP-Card for stemona-lactam P (NP0042547)

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Record Information

Version

2.0

Created at

2021-06-21 00:10:48 UTC

Updated at

2021-06-30 00:17:41 UTC

NP-MRD ID

NP0042547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stemona-lactam P

Provided By

JEOL Database JEOL Logo

Description

(AlphaS)-alpha-Methyl-2-oxo-8beta-ethyl-9alpha,10bbeta-dihydroxy-2,4,5,6,7,7abeta,8,9,10,10b-decahydroazepino[3,2,1-hi]indole-10alpha-acetic acid 10,9-lactone belongs to the class of organic compounds known as stenine-type alkaloids. These are alkaloids which can be structurally represented by the tetracyclic\nfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one nucleus. stemona-lactam P is found in Stemona tuberosa. stemona-lactam P was first documented in 2013 (Hitotsuyanagi, Y., et al.). Based on a literature review very few articles have been published on (alphaS)-alpha-Methyl-2-oxo-8beta-ethyl-9alpha,10bbeta-dihydroxy-2,4,5,6,7,7abeta,8,9,10,10b-decahydroazepino[3,2,1-hi]indole-10alpha-acetic acid 10,9-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102103D          

 45 48  0  0  0  0            999 V2000
   -1.9081    3.3609    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    1.8371    1.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1028    1.1682    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4081    1.3183    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1731    1.0921   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.7284   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.6231   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.5030    0.9763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1958    1.6858    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.3639    1.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4854   -1.0384    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -2.2094    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -3.2555    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -4.4356    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -2.6282    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.2682    0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9811   -1.2229    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6506   -0.9782    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    3.7733    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7338    2.6430    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7588   -1.8635    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 28  1  6  0  0  0
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  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
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   -0.9105    3.7576    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    3.7259    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8161    0.6997    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102103D          

 45 48  0  0  0  0            999 V2000
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  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12N3C(=O)C([H])=C1[C@@]1([H])[C@@]([H])(C(=O)O[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4/c1-3-10-11-6-4-5-7-18-13(19)8-12(17(11,18)21)14-9(2)16(20)22-15(10)14/h8-11,14-15,21H,3-7H2,1-2H3/t9-,10+,11+,14+,15-,17-/m0/s1

> <INCHI_KEY>
QCTJLSXIDUEPQZ-CKKGEGLTSA-N

> <FORMULA>
C17H23NO4

> <MOLECULAR_WEIGHT>
305.374

> <EXACT_MASS>
305.162708225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12820199737395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10R,11S,14S,15R,16S)-10-ethyl-16-hydroxy-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^{4,16}.0^{11,15}]hexadec-1-ene-3,13-dione

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.5572217630000007

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.81157373922769

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203190844910258

> <JCHEM_PKA_STRONGEST_BASIC>
0.01644314117467116

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
80.14440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R,11S,14S,15R,16S)-10-ethyl-16-hydroxy-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^{4,16}.0^{11,15}]hexadec-1-ene-3,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.9081    3.3609    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    1.8371    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    1.1682    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4081    1.3183    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1731    1.0921   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.7284   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.6231   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.5030    0.9763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1958    1.6858    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.3639    1.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4854   -1.0384    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -2.2094    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -3.2555    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -4.4356    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -2.6282    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.2682    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -3.2729   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -1.8995   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -0.8205   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -0.3200   -0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811   -1.2229    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6506   -0.9782    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    3.7733    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    3.7576    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    3.7259    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    1.5275    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    1.5201    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    1.7068   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.3575    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -0.4043    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    2.6430    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.5775    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    1.7440    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.6997    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -2.4309    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -4.3073    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -2.7770    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -3.9261   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -3.7126   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.0303   -3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -1.5414   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    0.0167   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -1.1842   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -0.3294   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -1.8635    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20  3  1  0
 21 11  1  0
 11 10  1  0
  4  3  1  0
  4 10  1  0
 18 17  1  0
 15 13  1  0
 13 12  1  0
 12 11  2  0
 10  8  1  0
  8  6  1  0
  6  5  1  0
  5  4  1  0
 21 22  1  1
 20 44  1  6
 15 16  1  0
  3  2  1  0
 13 14  2  0
  8  9  1  0
 20 21  1  0
 10 34  1  1
 17 16  1  0
  4 29  1  1
 21 15  1  0
  6  7  2  0
 19 18  1  0
  2  1  1  0
 19 42  1  0
 19 43  1  0
 18 40  1  0
 18 41  1  0
 17 38  1  0
 17 39  1  0
 16 36  1  0
 16 37  1  0
 12 35  1  0
 22 45  1  0
  3 28  1  6
  8 30  1  6
  2 26  1  0
  2 27  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.908   3.361   1.108  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.937   1.837   1.162  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.103   1.168   0.039  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.408   1.318   0.309  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.173   1.092  -0.881  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.441   0.728  -0.515  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.374   0.623  -1.294  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.512   0.503   0.976  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.196   1.686   1.653  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.028   0.364   1.334  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.485  -1.038   1.185  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.140  -2.209   1.204  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.156  -3.256   0.897  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.423  -4.436   0.778  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.058  -2.628   0.717  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.187  -3.268   0.077  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.029  -3.273  -1.442  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.153  -1.900  -2.102  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.185  -0.821  -1.594  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.541  -0.320  -0.174  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.981  -1.223   0.938  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.651  -0.978   2.154  0.00  0.00           O+0
HETATM   23  H   UNK     0      -2.587   3.773   1.862  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.911   3.758   1.314  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.232   3.726   0.128  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.986   1.528   1.075  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.591   1.520   2.151  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.335   1.707  -0.890  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.608   2.357   0.594  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.086  -0.404   1.182  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.734   2.643   1.391  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.167   1.577   2.741  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.246   1.744   1.346  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.816   0.700   2.356  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.182  -2.431   1.347  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.222  -4.307   0.424  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.114  -2.777   0.392  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.800  -3.926  -1.870  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.062  -3.713  -1.716  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.982  -2.030  -3.178  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.185  -1.541  -2.002  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.256   0.017  -2.300  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.153  -1.184  -1.649  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.638  -0.329  -0.104  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.759  -1.863   2.542  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1   26   27                                             
CONECT    3   20    4    2   28                                             
CONECT    4    3   10    5   29                                             
CONECT    5    6    4                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   10    6    9   30                                             
CONECT    9    8   31   32   33                                             
CONECT   10   11    4    8   34                                             
CONECT   11   21   10   12                                                  
CONECT   12   13   11   35                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   36   37                                             
CONECT   17   18   16   38   39                                             
CONECT   18   17   19   40   41                                             
CONECT   19   20   18   42   43                                             
CONECT   20   19    3   44   21                                             
CONECT   21   11   22   20   15                                             
CONECT   22   21   45                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
   -1.9081    3.3609    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    1.8371    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    1.1682    0.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4081    1.3183    0.3091 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1731    1.0921   -0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.7284   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.6231   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.5030    0.9763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1958    1.6858    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.3639    1.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4854   -1.0384    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -2.2094    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -3.2555    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -4.4356    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -2.6282    0.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.2682    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -3.2729   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -1.8995   -2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -0.8205   -1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -0.3200   -0.1737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811   -1.2229    0.9378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6506   -0.9782    2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    3.7733    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    3.7576    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    3.7259    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    1.5275    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    1.5201    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    1.7068   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.3575    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -0.4043    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    2.6430    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.5775    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    1.7440    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.6997    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -2.4309    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -4.3073    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -2.7770    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -3.9261   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -3.7126   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.0303   -3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851   -1.5414   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    0.0167   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -1.1842   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -0.3294   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -1.8635    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20  3  1  0
 21 11  1  0
 11 10  1  0
  4  3  1  0
  4 10  1  0
 18 17  1  0
 15 13  1  0
 13 12  1  0
 12 11  2  0
 10  8  1  0
  8  6  1  0
  6  5  1  0
  5  4  1  0
 21 22  1  1
 20 44  1  6
 15 16  1  0
  3  2  1  0
 13 14  2  0
  8  9  1  0
 20 21  1  0
 10 34  1  1
 17 16  1  0
  4 29  1  1
 21 15  1  0
  6  7  2  0
 19 18  1  0
  2  1  1  0
 19 42  1  0
 19 43  1  0
 18 40  1  0
 18 41  1  0
 17 38  1  0
 17 39  1  0
 16 36  1  0
 16 37  1  0
 12 35  1  0
 22 45  1  0
  3 28  1  6
  8 30  1  6
  2 26  1  0
  2 27  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(AlphaS)-a-methyl-2-oxo-8b-ethyl-9a,10bbeta-dihydroxy-2,4,5,6,7,7abeta,8,9,10,10b-decahydroazepino[3,2,1-hi]indole-10a-acetate 10,9-lactone	Generator
(AlphaS)-a-methyl-2-oxo-8b-ethyl-9a,10bbeta-dihydroxy-2,4,5,6,7,7abeta,8,9,10,10b-decahydroazepino[3,2,1-hi]indole-10a-acetic acid 10,9-lactone	Generator
(AlphaS)-alpha-methyl-2-oxo-8beta-ethyl-9alpha,10bbeta-dihydroxy-2,4,5,6,7,7abeta,8,9,10,10b-decahydroazepino[3,2,1-hi]indole-10alpha-acetate 10,9-lactone	Generator
(AlphaS)-α-methyl-2-oxo-8β-ethyl-9α,10bbeta-dihydroxy-2,4,5,6,7,7abeta,8,9,10,10b-decahydroazepino[3,2,1-hi]indole-10α-acetate 10,9-lactone	Generator
(AlphaS)-α-methyl-2-oxo-8β-ethyl-9α,10bbeta-dihydroxy-2,4,5,6,7,7abeta,8,9,10,10b-decahydroazepino[3,2,1-hi]indole-10α-acetic acid 10,9-lactone	Generator

Chemical Formula

C₁₇H₂₃NO₄

Average Mass

305.3740 Da

Monoisotopic Mass

305.16271 Da

IUPAC Name

(9R,10R,11S,14S,15R,16S)-10-ethyl-16-hydroxy-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^{4,16}.0^{11,15}]hexadec-1-ene-3,13-dione

Traditional Name

(9R,10R,11S,14S,15R,16S)-10-ethyl-16-hydroxy-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^{4,16}.0^{11,15}]hexadec-1-ene-3,13-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12N3C(=O)C([H])=C1[C@@]1([H])[C@@]([H])(C(=O)O[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H23NO4/c1-3-10-11-6-4-5-7-18-13(19)8-12(17(11,18)21)14-9(2)16(20)22-15(10)14/h8-11,14-15,21H,3-7H2,1-2H3/t9-,10+,11+,14+,15-,17-/m0/s1

InChI Key

QCTJLSXIDUEPQZ-CKKGEGLTSA-N

Experimental Spectra

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

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stemona tuberosa	JEOL database	Hitotsuyanagi, Y., et al, Tetrahedron 69, 6297 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stenine-type alkaloids. These are alkaloids which can be structurally represented by the tetracyclic\nfuro[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one nucleus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Stemona alkaloids

Sub Class

Stenine-type alkaloids

Direct Parent

Stenine-type alkaloids

Alternative Parents

Substituents

Stenine backbone
Indole or derivatives
Azepane
Gamma butyrolactone
Cyclic alcohol
Pyrroline
Tertiary carboxylic acid amide
Tetrahydrofuran
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Monocarboxylic acid or derivatives
Alkanolamine
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
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	1.4	ALOGPS
logP	1.56	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	0.016	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.84 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.14 m³·mol⁻¹	ChemAxon
Polarizability	32.13 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

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

102099767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hitotsuyanagi, Y., et al. (2013). Hitotsuyanagi, Y., et al, Tetrahedron 69, 6297 (2013). Tetrahedron.

Showing NP-Card for stemona-lactam P (NP0042547)

MOL for NP0042547 (stemona-lactam P)

3D MOL for NP0042547 (stemona-lactam P)

3D SDF for NP0042547 (stemona-lactam P)

3D-SDF for NP0042547 (stemona-lactam P)

PDB for NP0042547 (stemona-lactam P)

3D PDB for NP0042547 (stemona-lactam P)

SMILES for NP0042547 (stemona-lactam P)

INCHI for NP0042547 (stemona-lactam P)

Structure for NP0042547 (stemona-lactam P)

3D Structure for NP0042547 (stemona-lactam P)