NP-MRD: Showing NP-Card for methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate (NP0272419)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 19:02:34 UTC

Updated at

2022-09-08 19:02:34 UTC

NP-MRD ID

NP0272419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate

Description

Alstomaline belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate is found in Alstonia macrophylla. methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate was first documented in 2004 (PMID: 15104482). Based on a literature review very few articles have been published on Alstomaline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082221022D          

 25 29  0  0  1  0            999 V2000
   -1.4583    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2653    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -0.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5370   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -0.1419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5339    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
  5 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          2D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -0.9557    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    4.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    3.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    7.9795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    5.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    7.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    6.3009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    4.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    5.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    3.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    4.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    0.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    3.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    2.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    5.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    4.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725    0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487    3.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5013    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  6
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  8 21  1  0
  3 20  1  0
  8 17  1  0
  5 17  1  0
  9 15  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 21 44  1  0
 20 43  1  1
 19 41  1  0
 19 42  1  0
 18 39  1  0
 18 40  1  0
 14 38  1  0
 13 37  1  0
 10 36  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  0
  6 33  1  0
  4 30  1  0
  4 31  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652309082221022D          

 25 29  0  0  1  0            999 V2000
   -1.4583    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    0.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2653    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6827    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -0.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -0.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5370   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -0.1419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5339    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
  5 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1[C@H]2CC[C@]34N=C5C=CC(=O)C=C5[C@@]13CCN4C\C2=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-3-12-11-22-9-8-19-15-10-13(23)4-5-16(15)21-20(19,22)7-6-14(12)17(19)18(24)25-2/h3-5,10,14,17H,6-9,11H2,1-2H3/b12-3+/t14-,17?,19-,20+/m0/s1

> <INCHI_KEY>
LKDWBLMHMZGRGJ-XPYWRKITSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
88.92237592767049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,9S,12R,13Z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{9,15}]octadeca-2,5,7-triene-18-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.326251521333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.744221320665751

> <JCHEM_POLAR_SURFACE_AREA>
58.97

> <JCHEM_REFRACTIVITY>
96.46389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9S,12R,13Z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{9,15}]octadeca-2,5,7-triene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.722   1.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.432   0.686   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.202   0.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.421   2.060   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.776   1.383   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.691   2.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.781   2.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.517   0.913   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.095   0.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.321   1.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.741   0.938   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.100   1.768   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.936  -0.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.710  -1.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.290  -0.927   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.822  -1.450   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.653  -0.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.869  -1.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.305  -1.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.341  -0.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.863   0.319   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.200   2.033   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.398   3.490   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.383   2.544   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.720   1.469   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   21                                             
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    5    8   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    3   21                                                  
CONECT   21   20    8   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₂O₃

Average Mass

338.4070 Da

Monoisotopic Mass

338.16304 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1[C@H]2CC[C@]34N=C5C=CC(=O)C=C5[C@@]13CCN4C\C2=C/C

InChI Identifier

InChI=1S/C20H22N2O3/c1-3-12-11-22-9-8-19-15-10-13(23)4-5-16(15)21-20(19,22)7-6-14(12)17(19)18(24)25-2/h3-5,10,14,17H,6-9,11H2,1-2H3/b12-3+/t14-,17?,19-,20+/m0/s1

InChI Key

LKDWBLMHMZGRGJ-XPYWRKITSA-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 macrophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Azepane
N-alkylpyrrolidine
Methyl ester
Pyrroline
Pyrrolidine
Carboxylic acid ester
Cyclic ketone
Ketimine
Ketone
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Imine
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027089

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

101730875

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kam TS, Choo YM: New indole alkaloids from Alstonia macrophylla. J Nat Prod. 2004 Apr;67(4):547-52. doi: 10.1021/np034041v. [PubMed:15104482 ]
LOTUS database [Link]

Showing NP-Card for methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate (NP0272419)

MOL for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

3D MOL for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

3D SDF for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

3D-SDF for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

PDB for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

3D PDB for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

SMILES for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

INCHI for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

Structure for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)

3D Structure for NP0272419 (methyl (1r,9s,12r,13z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,5,7-triene-18-carboxylate)