NP-MRD: Showing NP-Card for methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate (NP0224361)

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Record Information

Version

2.0

Created at

2022-09-06 02:42:15 UTC

Updated at

2022-09-06 02:42:15 UTC

NP-MRD ID

NP0224361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate

Description

Methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]Nonadeca-3(11),4,6,8-tetraene-12-carboxylate belongs to the class of organic compounds known as vallesaman alkaloids. These are alkaloids with a structure that is based on the vallesaman skeleton, a tetracyclic compound that contains a piperidine ring fused to an indole. methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate is found in Alstonia angustiloba. Based on a literature review very few articles have been published on methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]Nonadeca-3(11),4,6,8-tetraene-12-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204422D          

 25 29  0  0  0  0            999 V2000
   -0.6356    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    2.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.6857    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.3749   -0.8331    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825   -1.2269    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -0.7999    1.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1228   -2.0494    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -2.2305   -0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.6473   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -0.1666   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    0.2563    0.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6430    1.0386    0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6251    2.4209    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    3.3842    0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    2.7581   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    4.1256   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365    0.9857    2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.2289    2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    0.3201    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.0473    0.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.3825    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.6479    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -0.2319    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288   -1.4445   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -1.7332   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.8316   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -0.8516   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -2.1221   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -1.2513    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -0.1321    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -1.9524    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.0376    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -2.9834    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -2.2118   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -1.7912   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    0.1186   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.4203   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    0.9648    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    4.7240   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    4.3014   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    4.4701   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.0197    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.8484    2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    2.0113    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    1.5864    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -0.0362    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -2.1596   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.6897   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -2.9910   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -2.1985   -1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
  9 10  1  6
  9 14  1  0
 14 15  1  0
 15  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5 25  1  0
 25 24  1  0
 24 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  3  2  1  1
  2  1  2  3
  8  9  1  0
 23 24  1  0
 16  9  1  0
 23 18  1  0
  8  3  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  6
 25 46  1  0
 25 47  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
M  END


  Mrv1652309062204422D          

 25 29  0  0  0  0            999 V2000
   -0.6356    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    2.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6083   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.6857    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12COC3(CN(CCC13)CC1=C2NC2=CC=CC=C12)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-3-19-11-22-9-8-16(19)20(12-25-19,18(23)24-2)17-14(10-22)13-6-4-5-7-15(13)21-17/h3-7,16,21H,1,8-12H2,2H3

> <INCHI_KEY>
VQGKYGKANOEJCY-UHFFFAOYSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62240428731219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0^{3,11}.0^{4,9}.0^{12,16}]nonadeca-3(11),4,6,8-tetraene-12-carboxylate

> <JCHEM_LOGP>
2.139571696333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.098095217343527

> <JCHEM_PKA_STRONGEST_BASIC>
7.371165254440676

> <JCHEM_POLAR_SURFACE_AREA>
54.56

> <JCHEM_REFRACTIVITY>
95.0047

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0^{3,11}.0^{4,9}.0^{12,16}]nonadeca-3(11),4,6,8-tetraene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.187   4.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.138   2.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.219   1.888   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.903   3.376   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.465   3.760   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.170   2.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.660   1.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.171   0.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.887  -0.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.315  -1.800   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.248  -2.910   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.810  -2.169   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.238  -3.648   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.336  -0.814   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.646   0.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.517   0.105   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.526  -1.059   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.945  -0.459   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.340  -1.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.602  -0.229   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.470   1.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.075   1.957   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.812   1.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.312   1.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.020   3.147   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   15                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14   16                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14    3                                                       
CONECT   16    9   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   16   25                                                  
CONECT   25   24    5                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-3(11),4,6,8-tetraene-12-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₂N₂O₃

Average Mass

338.4070 Da

Monoisotopic Mass

338.16304 Da

IUPAC Name

methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0^{3,11}.0^{4,9}.0^{12,16}]nonadeca-3(11),4,6,8-tetraene-12-carboxylate

Traditional Name

methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0^{3,11}.0^{4,9}.0^{12,16}]nonadeca-3(11),4,6,8-tetraene-12-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12COC3(CN(CCC13)CC1=C2NC2=CC=CC=C12)C=C

InChI Identifier

InChI=1S/C20H22N2O3/c1-3-19-11-22-9-8-16(19)20(12-25-19,18(23)24-2)17-14(10-22)13-6-4-5-7-15(13)21-17/h3-7,16,21H,1,8-12H2,2H3

InChI Key

VQGKYGKANOEJCY-UHFFFAOYSA-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
Alstonia angustiloba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vallesaman alkaloids. These are alkaloids with a structure that is based on the vallesaman skeleton, a tetracyclic compound that contains a piperidine ring fused to an indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Vallesaman alkaloids

Sub Class

Not Available

Direct Parent

Vallesaman alkaloids

Alternative Parents

Substituents

Vallesaman-skeleton
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
Pyrrole
Tetrahydrofuran
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
Carbonyl group
Organic oxide
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	2.14	ChemAxon
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	7.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.56 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95 m³·mol⁻¹	ChemAxon
Polarizability	36.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13891901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate (NP0224361)

MOL for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

3D MOL for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

3D SDF for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

3D-SDF for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

PDB for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

3D PDB for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

SMILES for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

INCHI for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

Structure for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)

3D Structure for NP0224361 (methyl 15-ethenyl-14-oxa-1,10-diazapentacyclo[13.3.1.0³,¹¹.0⁴,⁹.0¹²,¹⁶]nonadeca-3(11),4,6,8-tetraene-12-carboxylate)