NP-MRD: Showing NP-Card for 14beta-hydroxymeloyunine (NP0041745)

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Record Information

Version

2.0

Created at

2021-06-20 23:35:13 UTC

Updated at

2021-06-30 00:16:26 UTC

NP-MRD ID

NP0041745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14beta-hydroxymeloyunine

Provided By

JEOL Database JEOL Logo

Description

(3S,16S)-14beta,17beta-Epoxy-14,15-dihydroeburnamenine-18beta-ol belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. 14beta-hydroxymeloyunine is found in Melodinus yunnanensis. 14beta-hydroxymeloyunine was first documented in 2012 (Cai, X.-H., et al.). Based on a literature review very few articles have been published on (3S,16S)-14beta,17beta-Epoxy-14,15-dihydroeburnamenine-18beta-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101353D          

 45 50  0  0  0  0            999 V2000
    0.6847    0.1495   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.3372   -2.8207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8028    1.3598   -1.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2927    0.1388   -0.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1205    0.6695    0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5792    2.0484    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    2.4567   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    3.8647   -0.7683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5746    4.7498    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    3.9254   -0.6530 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7262    2.9332   -1.2231 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3165    1.6111    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    1.2239    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.7326    1.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    0.5800    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 34  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306212101353D          

 45 50  0  0  0  0            999 V2000
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    1.2117    1.3372   -2.8207 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])N2C([H])([H])C([H])([H])C3=C4N(C5=C3C([H])=C([H])C([H])=C5[H])[C@]3([H])O[C@@]1([H])[C@@](C([H])([H])C([H])([H])[H])(C3([H])[H])[C@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O2/c1-2-19-9-15-21-13-6-4-3-5-11(13)12-7-8-20(17(19)16(12)21)10-14(22)18(19)23-15/h3-6,14-15,17-18,22H,2,7-10H2,1H3/t14-,15-,17-,18-,19+/m1/s1

> <INCHI_KEY>
XZBRHUQSISPWRP-YRGVVPAESA-N

> <FORMULA>
C19H22N2O2

> <MOLECULAR_WEIGHT>
310.397

> <EXACT_MASS>
310.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14445467705514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,15R,16S,18R,20S)-20-ethyl-17-oxa-3,13-diazahexacyclo[11.7.0.0^{2,10}.0^{3,18}.0^{4,9}.0^{16,20}]icosa-2(10),4(9),5,7-tetraen-15-ol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.395991342333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80522000879576

> <JCHEM_PKA_STRONGEST_BASIC>
6.769252388481257

> <JCHEM_POLAR_SURFACE_AREA>
37.63

> <JCHEM_REFRACTIVITY>
87.5215

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,15R,16S,18R,20S)-20-ethyl-17-oxa-3,13-diazahexacyclo[11.7.0.0^{2,10}.0^{3,18}.0^{4,9}.0^{16,20}]icosa-2(10),4(9),5,7-tetraen-15-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.6847    0.1495   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.3372   -2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    1.3598   -1.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2927    0.1388   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    0.6695    0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5792    2.0484    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    2.4567   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    3.8647   -0.7683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5746    4.7498    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    3.9254   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    2.8918   -1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.9332   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    2.5111    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    1.6111    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    1.2239    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.7326    1.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    0.5800    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    0.0633    3.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    0.0999    4.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.6511    4.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.1816    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.1344    2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.5402   -1.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4059    0.1607   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.8008   -3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    0.1834   -4.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    2.2602   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.3256   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.0584   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -0.7743   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.1071    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    2.4819   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    4.2253   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    4.2539    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    3.8968    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    4.9162   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.9307   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    2.2648   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    3.4145    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    2.0250    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.3489    3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -0.2980    5.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.6796    5.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    1.6239    3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.8165   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 23  1  0
 14 22  1  0
 21 20  2  0
 20 19  1  0
 11 10  1  0
  3  7  1  0
  7  8  1  0
  8 10  1  0
 23 15  1  0
 17 16  1  0
 19 18  2  0
 18 17  1  0
 14 15  2  0
 11 12  1  0
 23  3  1  0
 16  5  1  0
  5  4  1  0
  4  3  1  0
 13 12  1  0
  3  2  1  6
 17 22  2  0
  2  1  1  0
 16 15  1  0
 23 45  1  6
 22 21  1  0
  8  9  1  0
 14 13  1  0
  5  6  1  0
  7  6  1  0
 21 44  1  0
 20 43  1  0
 19 42  1  0
 18 41  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
  7 32  1  6
  8 33  1  6
 10 35  1  0
 10 36  1  0
  5 31  1  1
  4 29  1  0
  4 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  9 34  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       0.685   0.150  -3.616  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.212   1.337  -2.821  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.803   1.360  -1.334  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.293   0.139  -0.536  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.121   0.670   0.886  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.579   2.048   0.827  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.558   2.457  -0.573  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.978   3.865  -0.768  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.575   4.750   0.187  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.555   3.925  -0.653  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.244   2.892  -1.455  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.726   2.933  -1.223  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.274   2.511   0.187  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.317   1.611   0.892  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.160   1.224   0.268  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.301   0.733   1.205  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.954   0.580   2.402  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.526   0.063   3.633  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.423   0.100   4.706  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.693   0.651   4.564  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.108   1.182   3.337  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.238   1.134   2.231  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.740   1.540  -1.130  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.406   0.161  -3.689  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.996  -0.801  -3.172  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.080   0.183  -4.637  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.884   2.260  -3.314  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.307   1.326  -2.895  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.352  -0.058  -0.742  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.721  -0.774  -0.731  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.655   0.107   1.655  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.618   2.482  -0.861  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.259   4.225  -1.765  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.584   4.254   1.030  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.832   3.897   0.408  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.878   4.916  -0.999  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.110   3.931  -1.473  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.182   2.265  -1.967  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.412   3.414   0.794  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.249   2.025   0.077  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.469  -0.349   3.763  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.116  -0.298   5.671  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.368   0.680   5.415  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.095   1.624   3.241  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.252   0.817  -1.777  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3    7   23    4    2                                             
CONECT    4    5    3   29   30                                             
CONECT    5   16    4    6   31                                             
CONECT    6    5    7                                                       
CONECT    7    3    8    6   32                                             
CONECT    8    7   10    9   33                                             
CONECT    9    8   34                                                       
CONECT   10   11    8   35   36                                             
CONECT   11   23   10   12                                                  
CONECT   12   11   13   37   38                                             
CONECT   13   12   14   39   40                                             
CONECT   14   22   15   13                                                  
CONECT   15   23   14   16                                                  
CONECT   16   17    5   15                                                  
CONECT   17   16   18   22                                                  
CONECT   18   19   17   41                                                  
CONECT   19   20   18   42                                                  
CONECT   20   21   19   43                                                  
CONECT   21   20   22   44                                                  
CONECT   22   14   17   21                                                  
CONECT   23   11   15    3   45                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

RDKit          3D

45 50  0  0  0  0  0  0  0  0999 V2000
    0.6847    0.1495   -3.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.3372   -2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    1.3598   -1.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2927    0.1388   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    0.6695    0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5792    2.0484    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    2.4567   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    3.8647   -0.7683 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5746    4.7498    0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    3.9254   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    2.8918   -1.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.9332   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    2.5111    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    1.6111    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    1.2239    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    0.7326    1.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    0.5800    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262    0.0633    3.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    0.0999    4.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.6511    4.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.1816    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.1344    2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    1.5402   -1.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4059    0.1607   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.8008   -3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    0.1834   -4.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    2.2602   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.3256   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -0.0584   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -0.7743   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.1071    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    2.4819   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    4.2253   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    4.2539    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    3.8968    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    4.9162   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.9307   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    2.2648   -1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    3.4145    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490    2.0250    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -0.3489    3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -0.2980    5.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.6796    5.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    1.6239    3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.8165   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 23  1  0
 14 22  1  0
 21 20  2  0
 20 19  1  0
 11 10  1  0
  3  7  1  0
  7  8  1  0
  8 10  1  0
 23 15  1  0
 17 16  1  0
 19 18  2  0
 18 17  1  0
 14 15  2  0
 11 12  1  0
 23  3  1  0
 16  5  1  0
  5  4  1  0
  4  3  1  0
 13 12  1  0
  3  2  1  6
 17 22  2  0
  2  1  1  0
 16 15  1  0
 23 45  1  6
 22 21  1  0
  8  9  1  0
 14 13  1  0
  5  6  1  0
  7  6  1  0
 21 44  1  0
 20 43  1  0
 19 42  1  0
 18 41  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
  7 32  1  6
  8 33  1  6
 10 35  1  0
 10 36  1  0
  5 31  1  1
  4 29  1  0
  4 30  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  9 34  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3S,16S)-14b,17b-Epoxy-14,15-dihydroeburnamenine-18b-ol	Generator
(3S,16S)-14Β,17β-epoxy-14,15-dihydroeburnamenine-18β-ol	Generator

Chemical Formula

C₁₉H₂₂N₂O₂

Average Mass

310.3970 Da

Monoisotopic Mass

310.16813 Da

IUPAC Name

(1S,15R,16S,18R,20S)-20-ethyl-17-oxa-3,13-diazahexacyclo[11.7.0.0^{2,10}.0^{3,18}.0^{4,9}.0^{16,20}]icosa-2(10),4(9),5,7-tetraen-15-ol

Traditional Name

(1S,15R,16S,18R,20S)-20-ethyl-17-oxa-3,13-diazahexacyclo[11.7.0.0^{2,10}.0^{3,18}.0^{4,9}.0^{16,20}]icosa-2(10),4(9),5,7-tetraen-15-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])N2C([H])([H])C([H])([H])C3=C4N(C5=C3C([H])=C([H])C([H])=C5[H])[C@]3([H])O[C@@]1([H])[C@@](C([H])([H])C([H])([H])[H])(C3([H])[H])[C@]24[H]

InChI Identifier

InChI=1S/C19H22N2O2/c1-2-19-9-15-21-13-6-4-3-5-11(13)12-7-8-20(17(19)16(12)21)10-14(22)18(19)23-15/h3-6,14-15,17-18,22H,2,7-10H2,1H3/t14-,15-,17-,18-,19+/m1/s1

InChI Key

XZBRHUQSISPWRP-YRGVVPAESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Melodinus yunnanensis	JEOL database	Cai, X.-H., et al, Phytochem. 83, 116 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Indolonaphthyridine alkaloids

Sub Class

Not Available

Direct Parent

Indolonaphthyridine alkaloids

Alternative Parents

Substituents

Indolo[3,2-1de][1,5]naphthyridine
Beta-carboline
Pyridoindole
Naphthyridine
3-alkylindole
Indole
Indole or derivatives
Meta-oxazepine
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Oxolane
Pyrrole
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
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	2.4	ALOGPS
logP	2.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.52 m³·mol⁻¹	ChemAxon
Polarizability	34.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

71501405

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai, X.-H., et al. (2012). Cai, X.-H., et al, Phytochem. 83, 116 (2012). Phytochem..

Showing NP-Card for 14beta-hydroxymeloyunine (NP0041745)

MOL for NP0041745 (14beta-hydroxymeloyunine)

3D MOL for NP0041745 (14beta-hydroxymeloyunine)

3D SDF for NP0041745 (14beta-hydroxymeloyunine)

3D-SDF for NP0041745 (14beta-hydroxymeloyunine)

PDB for NP0041745 (14beta-hydroxymeloyunine)

3D PDB for NP0041745 (14beta-hydroxymeloyunine)

SMILES for NP0041745 (14beta-hydroxymeloyunine)

INCHI for NP0041745 (14beta-hydroxymeloyunine)

Structure for NP0041745 (14beta-hydroxymeloyunine)

3D Structure for NP0041745 (14beta-hydroxymeloyunine)