NP-MRD: Showing NP-Card for leucophyllidine (NP0038493)

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Record Information

Version

2.0

Created at

2021-06-20 21:10:01 UTC

Updated at

2021-06-30 00:11:18 UTC

NP-MRD ID

NP0038493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leucophyllidine

Provided By

JEOL Database JEOL Logo

Description

LEUCOPHYLLIDINE belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1. leucophyllidine is found in Leuconotis griffithii. leucophyllidine was first documented in 2009 (Gan, C.-Y., et al.). Based on a literature review a small amount of articles have been published on LEUCOPHYLLIDINE.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123103D          

 87 95  0  0  0  0            999 V2000
   -0.3804   -2.8021   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.0048    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.9130   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.1864   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.1237   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3218    1.1464   -1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    1.4086   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    2.7262   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    3.0921   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415    4.3981   -0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    2.1436    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    2.5427    1.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5944    2.3498    0.3619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9780    2.2422    1.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0547    1.8246    0.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3216    2.8257   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    3.5780    1.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6022    3.4306    2.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4404    2.3036    3.6400 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0887    1.0189    3.0152 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.8817   -0.0391    4.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6533    0.1368    4.9861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5131    0.7675    4.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    1.2204    2.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    1.8371    2.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.8253    3.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    2.3747    3.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    2.1890    4.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5002    0.9595    5.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.1254    4.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    1.1115    2.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3116    0.8043    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1183    0.2298   -1.8555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0094   -0.8892   -1.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1357   -2.6259   -1.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4868   -4.0561   -2.2593 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7156   -2.5841   -1.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0633   -1.6904   -3.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6001    3.1730   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3908    2.1918    4.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -0.1501    4.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -0.9959    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -0.8368    5.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    0.7793    5.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    2.9302    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668    2.6022    5.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.3598    6.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8152    0.1547    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.0432    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794    0.9412   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    0.7911   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6563   -0.4874   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6823   -1.2432   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7277   -1.7941    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9219   -2.8764   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043   -4.0587   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -4.3372   -3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -5.2647   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2212   -1.9410   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -1.7630   -3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 20  1  0  0  0  0
 14 15  1  6  0  0  0
 20 21  1  0  0  0  0
 15 16  1  0  0  0  0
 11  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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  9  8  2  0  0  0  0
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M  END

     RDKit          3D

 87 95  0  0  0  0  0  0  0  0999 V2000
   -0.3804   -2.8021   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -2.0048    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.9130   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.1864   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123103D          

 87 95  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=NC3=C(C(C([H])=C([H])[H])=C2C([H])=C1[C@@]1([H])N2C4=C(C([H])=C([H])C([H])=C4[H])C4=C2[C@]2([H])N(C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])N3C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N4O/c1-4-24-27-19-28(33(43)20-30(27)39-36-29(24)21-37(5-2)14-9-17-41(36)23-37)32-22-38(6-3)15-10-16-40-18-13-26-25-11-7-8-12-31(25)42(32)34(26)35(38)40/h4,7-8,11-12,19-20,32,35,43H,1,5-6,9-10,13-18,21-23H2,2-3H3/t32-,35-,37+,38+/m0/s1

> <INCHI_KEY>
ZEWZJFWYVWSQKO-LOCAODKASA-N

> <FORMULA>
C38H44N4O

> <MOLECULAR_WEIGHT>
572.797

> <EXACT_MASS>
572.351512053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.73223595342967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2(7),3,5,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9-pentaen-6-ol

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
8.279923778045937

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.783221656661368

> <JCHEM_PKA_STRONGEST_BASIC>
7.396751307917768

> <JCHEM_POLAR_SURFACE_AREA>
44.53000000000001

> <JCHEM_REFRACTIVITY>
176.18639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2(7),3,5,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9-pentaen-6-ol

> <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      -0.380  -2.802  -0.299  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.240  -2.005   0.347  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.956  -0.913  -0.335  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.126  -1.186  -1.067  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.760  -0.124  -1.723  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.322   1.146  -1.625  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.214   1.409  -0.921  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.786   2.726  -0.863  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.643   3.092  -0.152  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.242   4.398  -0.131  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.109   2.144   0.538  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.369   2.543   1.297  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.594   2.350   0.362  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.978   2.242   1.068  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.055   1.825   0.008  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.322   2.826  -1.111  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.353   3.578   1.754  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.602   3.431   2.619  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.440   2.304   3.640  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.089   1.019   3.015  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.882  -0.039   4.045  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.653   0.137   4.986  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.513   0.768   4.261  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.659   1.220   2.971  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.505   1.837   2.579  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.604   1.825   3.634  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.683   2.375   3.762  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.367   2.189   4.967  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.788   1.489   6.019  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.500   0.960   5.896  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.210   1.125   4.689  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.893   1.111   2.137  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.312   0.804   0.463  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.475   0.417  -0.251  0.00  0.00           C+0
HETATM   35  N   UNK     0      -4.923  -0.345  -2.470  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.118   0.230  -1.855  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.009  -0.889  -1.293  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.207  -2.090  -0.763  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.136  -2.626  -1.779  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.487  -4.056  -2.259  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.391  -5.142  -1.194  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.716  -2.584  -1.146  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.063  -1.690  -3.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      -0.175  -2.685  -1.359  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.145  -3.591   0.230  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.428  -2.118   1.411  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.369   3.472  -1.396  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.863   4.928  -0.659  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.313   3.599   1.592  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.452   1.434  -0.231  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.600   3.173  -0.364  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.746   0.879  -0.459  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.011   1.607   0.498  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.417   3.051  -1.682  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.738   3.761  -0.727  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.054   2.408  -1.810  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.502   4.375   1.017  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.535   3.925   2.397  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.789   4.373   3.148  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.483   3.248   1.994  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.697   2.617   4.383  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.391   2.192   4.176  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.789  -0.150   4.652  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.774  -0.996   3.515  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.358  -0.837   5.392  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.933   0.779   5.830  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.148   2.930   2.954  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.367   2.602   5.080  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.335   1.360   6.950  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.953   0.430   6.728  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.815   0.155   1.599  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.273   0.043   0.979  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.879   0.941  -1.054  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.679   0.791  -2.612  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.656  -0.487  -0.504  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.682  -1.243  -2.085  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.728  -1.794   0.179  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.922  -2.876  -0.495  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.504  -4.059  -2.671  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.822  -4.337  -3.087  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.363  -5.265  -0.839  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.029  -4.930  -0.332  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.708  -6.102  -1.614  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.754  -3.024  -0.142  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.033  -3.193  -1.754  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.221  -1.941  -3.660  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.965  -1.763  -3.623  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    3    1   46                                                  
CONECT    3   34    4    2                                                  
CONECT    4    3    5   42                                                  
CONECT    5    6    4   35                                                  
CONECT    6    7    5                                                       
CONECT    7    8   34    6                                                  
CONECT    8    9    7   47                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   48                                                       
CONECT   11    9   33   12                                                  
CONECT   12   25   13   11   49                                             
CONECT   13   14   12   50   51                                             
CONECT   14   15   13   17   32                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   54   55   56                                             
CONECT   17   14   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   61   62                                             
CONECT   20   32   21   19                                                  
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   26   24   12                                                  
CONECT   26   25   31   27                                                  
CONECT   27   28   26   67                                                  
CONECT   28   29   27   68                                                  
CONECT   29   30   28   69                                                  
CONECT   30   31   29   70                                                  
CONECT   31   23   26   30                                                  
CONECT   32   20   24   14   71                                             
CONECT   33   11   34   72                                                  
CONECT   34   33    7    3                                                  
CONECT   35    5   43   36                                                  
CONECT   36   35   37   73   74                                             
CONECT   37   36   38   75   76                                             
CONECT   38   39   37   77   78                                             
CONECT   39   43   42   38   40                                             
CONECT   40   39   41   79   80                                             
CONECT   41   40   81   82   83                                             
CONECT   42    4   39   84   85                                             
CONECT   43   35   39   86   87                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  190    0
END

RDKit          3D

87 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄N₄O

Average Mass

572.7970 Da

Monoisotopic Mass

572.35151 Da

IUPAC Name

(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2(7),3,5,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9-pentaen-6-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=NC3=C(C(C([H])=C([H])[H])=C2C([H])=C1[C@@]1([H])N2C4=C(C([H])=C([H])C([H])=C4[H])C4=C2[C@]2([H])N(C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])[C@]1(C([H])([H])C([H])([H])[H])C([H])([H])N3C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C38H44N4O/c1-4-24-27-19-28(33(43)20-30(27)39-36-29(24)21-37(5-2)14-9-17-41(36)23-37)32-22-38(6-3)15-10-16-40-18-13-26-25-11-7-8-12-31(25)42(32)34(26)35(38)40/h4,7-8,11-12,19-20,32,35,43H,1,5-6,9-10,13-18,21-23H2,2-3H3/t32-,35-,37+,38+/m0/s1

InChI Key

ZEWZJFWYVWSQKO-LOCAODKASA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leuconotis griffithii	JEOL database	Gan, C.-Y., et al, Org. Lett. 11, 3962 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Eburnan-type alkaloids

Sub Class

Not Available

Direct Parent

Eburnan-type alkaloids

Alternative Parents

Substituents

Eburna alkaloid
Indolo[3,2-1de][1,5]naphthyridine
Beta-carboline
Pyridoindole
Aminoquinoline
Naphthyridine
Quinoline
3-alkylindole
Indole
Indole or derivatives
Dialkylarylamine
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Imidolactam
Benzenoid
Piperidine
Pyridine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen 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
logP	6.73	ALOGPS
logP	8.28	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.78	ChemAxon
pKa (Strongest Basic)	7.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	176.19 m³·mol⁻¹	ChemAxon
Polarizability	67.73 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26362579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135908479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gan, C.-Y., et al. (2009). Gan, C.-Y., et al, Org. Lett. 11, 3962 (2009). Org. Lett..

Showing NP-Card for leucophyllidine (NP0038493)

MOL for NP0038493 (leucophyllidine)

3D MOL for NP0038493 (leucophyllidine)

3D SDF for NP0038493 (leucophyllidine)

3D-SDF for NP0038493 (leucophyllidine)

PDB for NP0038493 (leucophyllidine)

3D PDB for NP0038493 (leucophyllidine)

SMILES for NP0038493 (leucophyllidine)

INCHI for NP0038493 (leucophyllidine)

Structure for NP0038493 (leucophyllidine)

3D Structure for NP0038493 (leucophyllidine)