NP-MRD: Showing NP-Card for 11-methoxy-8-oxostepholidine (NP0034908)

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Record Information

Version

2.0

Created at

2021-06-20 18:30:09 UTC

Updated at

2021-06-30 00:05:35 UTC

NP-MRD ID

NP0034908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-methoxy-8-oxostepholidine

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1080839 belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton. 11-methoxy-8-oxostepholidine is found in Polyalthia longifolia var. pendula. 11-methoxy-8-oxostepholidine was first documented in 2009 (Lee, T. -H., et al.). Based on a literature review very few articles have been published on CHEMBL1080839.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120303D          

 48 51  0  0  0  0            999 V2000
    5.7599    2.3388    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    2.6042    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.7404    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.6312    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.1777    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.1432   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.2507   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    2.0297   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.1070   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.6862   -0.9635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7979    0.1490   -0.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9788   -0.6855   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.0742   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2074   -2.9727   -2.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0773   -4.2056   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -4.6116   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4798   -2.4516    0.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1321   -1.3841    1.3912 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    5.7599    2.3388    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    2.6042    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.7404    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120303D          

 48 51  0  0  0  0            999 V2000
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    4.9620    2.6042    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  5  6  1  0  0  0  0
 10 34  1  6  0  0  0
  2  1  1  0  0  0  0
 25 23  1  0  0  0  0
 14 15  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 11 12  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 15 16  1  0  0  0  0
  7 32  1  0  0  0  0
  4 31  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
  9 33  1  0  0  0  0
 18 41  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])[C@@]1([H])N(C(=O)C3=C(C([H])=C(OC([H])([H])[H])C(O[H])=C3OC([H])([H])[H])C1([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO6/c1-25-15-7-10-4-5-21-13(12(10)9-14(15)22)6-11-8-16(26-2)18(23)19(27-3)17(11)20(21)24/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1

> <INCHI_KEY>
VJKLBWMPXONGIG-ZDUSSCGKSA-N

> <FORMULA>
C20H21NO6

> <MOLECULAR_WEIGHT>
371.389

> <EXACT_MASS>
371.1368874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.598819023848996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12bS)-3,11-dihydroxy-2,4,10-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-5-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.0551110013333336

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.841495368066635

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.713196042362117

> <JCHEM_PKA_STRONGEST_BASIC>
-1.541338244080407

> <JCHEM_POLAR_SURFACE_AREA>
88.46

> <JCHEM_REFRACTIVITY>
99.18319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12bS)-3,11-dihydroxy-2,4,10-trimethoxy-7,8,12b,13-tetrahydro-6-azatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    5.7599    2.3388    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    2.6042    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.7404    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.6312    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.1777    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.1432   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.2507   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    2.0297   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.1070   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.6862   -0.9635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7979    0.1490   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.6855   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.0742   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -0.8398   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -0.3737   -3.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    1.0253   -3.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -2.2205   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -2.9727   -2.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.8412   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -4.2056   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -4.6116   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -2.0710   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -2.6687   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -3.7444    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -1.9143   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.4516    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.3841    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    2.4025    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    1.3679    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    3.1088    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    0.3636    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.5179   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    3.5050   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -1.0202   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.4923    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    1.0386   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.9973   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    1.2329   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.5973   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    1.3381   -3.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -2.3433   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -5.6451    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -4.5896   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -3.9979    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -2.8179   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.3083    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.0686    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -1.8045    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  2  0
 22 12  2  0
  3  8  2  0
 12 13  1  0
  5 27  1  0
 13 14  2  0
  6 10  1  0
 14 17  1  0
 25 26  1  0
 17 19  2  0
 19 22  1  0
 26 27  1  0
  8  9  1  0
 25 10  1  0
  3  2  1  0
  5  4  2  0
 23 24  2  0
  4  3  1  0
 17 18  1  0
  5  6  1  0
 10 34  1  6
  2  1  1  0
 25 23  1  0
 14 15  1  0
 10 11  1  0
 19 20  1  0
 11 12  1  0
 20 21  1  0
 22 23  1  0
 15 16  1  0
  7 32  1  0
  4 31  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
  9 33  1  0
 18 41  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
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       5.760   2.339   1.546  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.962   2.604   0.398  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.925   1.740   0.159  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.579   0.631   0.928  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.487  -0.178   0.559  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.707   0.143  -0.570  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.075   1.251  -1.348  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.165   2.030  -0.978  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.481   3.107  -1.761  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.489  -0.686  -0.964  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.798   0.149  -0.867  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.979  -0.686  -1.296  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.071  -0.074  -1.940  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.157  -0.840  -2.355  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.271  -0.374  -3.007  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.328   1.025  -3.263  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.147  -2.220  -2.117  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.207  -2.973  -2.563  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.085  -2.841  -1.447  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.077  -4.206  -1.311  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.919  -4.612  -0.233  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.990  -2.071  -1.028  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.850  -2.669  -0.258  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.968  -3.744   0.320  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.322  -1.914  -0.180  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.480  -2.452   0.521  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.132  -1.384   1.391  0.00  0.00           C+0
HETATM   28  H   UNK     0       5.165   2.402   2.463  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.259   1.368   1.463  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.536   3.109   1.598  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.143   0.364   1.816  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.522   1.518  -2.244  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.265   3.505  -1.335  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.641  -1.020  -2.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.968   0.492   0.162  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.725   1.039  -1.504  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.039   0.997  -2.112  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.272   1.233  -3.775  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.322   1.597  -2.329  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.514   1.338  -3.925  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.798  -2.343  -3.019  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.663  -5.645   0.019  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.972  -4.590  -0.530  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.767  -3.998   0.663  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.178  -2.818  -0.242  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.200  -3.308   1.143  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.448  -1.069   2.188  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.030  -1.805   1.859  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    8    2    4                                                  
CONECT    4    5    3   31                                                  
CONECT    5   27    4    6                                                  
CONECT    6    7   10    5                                                  
CONECT    7    8    6   32                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   33                                                       
CONECT   10    6   25   34   11                                             
CONECT   11   10   12   35   36                                             
CONECT   12   22   13   11                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   17   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   38   39   40                                             
CONECT   17   14   19   18                                                  
CONECT   18   17   41                                                       
CONECT   19   17   22   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   42   43   44                                             
CONECT   22   12   19   23                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   26   10   23                                                  
CONECT   26   25   27   45   46                                             
CONECT   27    5   26   47   48                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    5.7599    2.3388    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    2.6042    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.7404    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.6312    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.1777    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.1432   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.2507   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    2.0297   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    3.1070   -1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -0.6862   -0.9635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7979    0.1490   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.6855   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.0742   -1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1574   -0.8398   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708   -0.3737   -3.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    1.0253   -3.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -2.2205   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -2.9727   -2.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.8412   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -4.2056   -1.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -4.6116   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -2.0710   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -2.6687   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -3.7444    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -1.9143   -0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.4516    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321   -1.3841    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    2.4025    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    1.3679    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    3.1088    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430    0.3636    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.5179   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    3.5050   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -1.0202   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.4923    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    1.0386   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.9973   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721    1.2329   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217    1.5973   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    1.3381   -3.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -2.3433   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -5.6451    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722   -4.5896   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -3.9979    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -2.8179   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.3083    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.0686    2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -1.8045    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  2  0
 22 12  2  0
  3  8  2  0
 12 13  1  0
  5 27  1  0
 13 14  2  0
  6 10  1  0
 14 17  1  0
 25 26  1  0
 17 19  2  0
 19 22  1  0
 26 27  1  0
  8  9  1  0
 25 10  1  0
  3  2  1  0
  5  4  2  0
 23 24  2  0
  4  3  1  0
 17 18  1  0
  5  6  1  0
 10 34  1  6
  2  1  1  0
 25 23  1  0
 14 15  1  0
 10 11  1  0
 19 20  1  0
 11 12  1  0
 20 21  1  0
 22 23  1  0
 15 16  1  0
  7 32  1  0
  4 31  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
  9 33  1  0
 18 41  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁NO₆

Average Mass

371.3890 Da

Monoisotopic Mass

371.13689 Da

IUPAC Name

(12bS)-3,11-dihydroxy-2,4,10-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphen-5-one

Traditional Name

(12bS)-3,11-dihydroxy-2,4,10-trimethoxy-7,8,12b,13-tetrahydro-6-azatetraphen-5-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])[C@@]1([H])N(C(=O)C3=C(C([H])=C(OC([H])([H])[H])C(O[H])=C3OC([H])([H])[H])C1([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C20H21NO6/c1-25-15-7-10-4-5-21-13(12(10)9-14(15)22)6-11-8-16(26-2)18(23)19(27-3)17(11)20(21)24/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1

InChI Key

VJKLBWMPXONGIG-ZDUSSCGKSA-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
Polyalthia longifolia var. pendula	JEOL database	Lee, T. -H., et al, J. Nat. Prod. 72, 1960 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Protoberberine alkaloids and derivatives

Sub Class

Not Available

Direct Parent

Protoberberine alkaloids and derivatives

Alternative Parents

Substituents

Protoberberine skeleton
Tetrahydroprotoberberine skeleton
Isoquinolone
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Tertiary carboxylic acid amide
Tertiary amine
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	1.96	ALOGPS
logP	2.06	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.18 m³·mol⁻¹	ChemAxon
Polarizability	39.6 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

24674859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46879821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, T. -H., et al. (2009). Lee, T. -H., et al, J. Nat. Prod. 72, 1960 (2009). J. Nat. Prod..

Showing NP-Card for 11-methoxy-8-oxostepholidine (NP0034908)

MOL for NP0034908 (11-methoxy-8-oxostepholidine)

3D MOL for NP0034908 (11-methoxy-8-oxostepholidine)

3D SDF for NP0034908 (11-methoxy-8-oxostepholidine)

3D-SDF for NP0034908 (11-methoxy-8-oxostepholidine)

PDB for NP0034908 (11-methoxy-8-oxostepholidine)

3D PDB for NP0034908 (11-methoxy-8-oxostepholidine)

SMILES for NP0034908 (11-methoxy-8-oxostepholidine)

INCHI for NP0034908 (11-methoxy-8-oxostepholidine)

Structure for NP0034908 (11-methoxy-8-oxostepholidine)

3D Structure for NP0034908 (11-methoxy-8-oxostepholidine)