NP-MRD: Showing NP-Card for methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate (NP0177408)

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Record Information

Version

2.0

Created at

2022-09-03 15:14:40 UTC

Updated at

2022-09-03 15:14:40 UTC

NP-MRD ID

NP0177408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Description

Pseudovobparicine belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton. methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Tabernaemontana divaricata. Based on a literature review very few articles have been published on Pseudovobparicine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217142D          

 45 52  0  0  1  0            999 V2000
   -1.3263   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -2.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -4.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -5.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8204   -6.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8814   -7.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
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 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  2  0  0  0  0
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 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 38 45  1  0  0  0  0
M  END

     RDKit          3D

 89 96  0  0  0  0  0  0  0  0999 V2000
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 34 76  1  0
M  END


  Mrv1652309032217142D          

 45 52  0  0  1  0            999 V2000
   -1.3263   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -2.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -3.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -4.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -5.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8204   -6.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -6.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8814   -7.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -7.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -8.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -8.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -8.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -7.2054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9116   -6.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -5.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -4.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -4.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2162   -5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -5.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -7.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2394   -6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -5.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -6.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -6.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -4.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -4.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -4.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -3.0076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5217   -3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -3.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -4.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
 18 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 38 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@@H]2CC3=C(NC4=CC=CC=C34)[C@H](C[C@H]1\C(CN2C)=C/C)C1=CC=C2NC3=C(CN4CC[C@H](\C(C4)=C/C)C3=C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N4O2/c1-6-23-19-42(4)35-18-31-27-10-8-9-11-33(27)41-38(31)29(17-28(23)36(35)39(44)45-5)25-12-13-34-30(16-25)32-21-43-15-14-26(24(7-2)20-43)22(3)37(32)40-34/h6-13,16,26,28-29,35-36,40-41H,3,14-15,17-21H2,1-2,4-5H3/b23-6-,24-7-/t26-,28-,29+,35-,36-/m0/s1

> <INCHI_KEY>
GLSZNOAPWJGOTJ-VJVCOYPNSA-N

> <FORMULA>
C39H44N4O2

> <MOLECULAR_WEIGHT>
600.807

> <EXACT_MASS>
600.346426673

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5332751855746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(13R,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0^{3,11}.0^{4,9}]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_LOGP>
6.080940089666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.738149962476378

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.85194578418464

> <JCHEM_PKA_STRONGEST_BASIC>
7.896051648333166

> <JCHEM_POLAR_SURFACE_AREA>
64.36

> <JCHEM_REFRACTIVITY>
184.3477

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(13R,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0^{3,11}.0^{4,9}]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.476  -3.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.391  -5.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.085  -6.084   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.235  -5.290   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.398  -6.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.926  -6.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.853  -7.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.252  -8.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.178  -9.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.398 -11.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.707 -12.984   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.512 -14.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.010 -15.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.497 -14.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.692 -15.637   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.150 -15.031   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.256 -16.193   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.488 -13.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.302 -12.038   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.018 -10.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.728  -9.625   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.128  -8.138   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.666  -8.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.637  -6.864   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.158  -7.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.708  -8.545   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.737  -9.741   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.216  -9.498   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.118 -13.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.047 -11.765   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.586 -11.188   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.750 -11.207   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.483 -12.826   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.723  -8.948   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.796  -7.718   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.738  -7.584   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.554  -8.890   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.054  -9.237   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -3.635  -8.099   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.914  -6.891   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.891  -5.614   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.707  -6.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.160  -6.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.028  -4.680   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.361  -8.421   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20    9   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   23                                                  
CONECT   29   18   11   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    8   35                                                       
CONECT   35   34    5   36                                                  
CONECT   36   35    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    2   42                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₄N₄O₂

Average Mass

600.8070 Da

Monoisotopic Mass

600.34643 Da

IUPAC Name

methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(13R,14E)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0^{3,11}.0^{4,9}]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@@H]2CC3=C(NC4=CC=CC=C34)[C@H](C[C@H]1\C(CN2C)=C/C)C1=CC=C2NC3=C(CN4CC[C@H](\C(C4)=C/C)C3=C)C2=C1

InChI Identifier

InChI=1S/C39H44N4O2/c1-6-23-19-42(4)35-18-31-27-10-8-9-11-33(27)41-38(31)29(17-28(23)36(35)39(44)45-5)25-12-13-34-30(16-25)32-21-43-15-14-26(24(7-2)20-43)22(3)37(32)40-34/h6-13,16,26,28-29,35-36,40-41H,3,14-15,17-21H2,1-2,4-5H3/b23-6-,24-7-/t26-,28-,29+,35-,36-/m0/s1

InChI Key

GLSZNOAPWJGOTJ-VJVCOYPNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ervatamia coronaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vobasan alkaloids

Sub Class

Not Available

Direct Parent

Vobasan alkaloids

Alternative Parents

Substituents

Vallesaman-skeleton
Vobasan skeleton
3-alkylindole
Indole
Indole or derivatives
Piperidinecarboxylic acid
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
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	6.08	ChemAxon
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	184.35 m³·mol⁻¹	ChemAxon
Polarizability	69.53 Å³	ChemAxon
Number of Rings	8	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

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

102146725

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D MOL for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D SDF for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D-SDF for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

PDB for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D PDB for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

SMILES for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

INCHI for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

Structure for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)

3D Structure for NP0177408 (methyl (1s,12r,14r,15e,18s)-15-ethylidene-12-[(13r,14e)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.0³,¹¹.0⁴,⁹]heptadeca-3(11),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate)