NP-MRD: Showing NP-Card for methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate (NP0251692)

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Record Information

Version

2.0

Created at

2022-09-07 14:57:34 UTC

Updated at

2022-09-07 14:57:34 UTC

NP-MRD ID

NP0251692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate

Description

Methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]Nonadeca-2,4,6-triene-17-carboxylate belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group. methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate is found in Alstonia muelleriana. Based on a literature review very few articles have been published on methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]Nonadeca-2,4,6-triene-17-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216572D          

 41 47  0  0  1  0            999 V2000
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    1.5783   -0.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7477    0.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1887    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    0.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    0.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5366    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 25  1  0  0  0  0
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  9 26  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 30 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072216572D          

 41 47  0  0  1  0            999 V2000
   -0.5160   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9530    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -0.8639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -0.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5981    1.3412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0245    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    3.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    4.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    5.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    5.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    5.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979    4.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    3.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    3.4785    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  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
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  6  0  0  0
  6 25  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12[C@@H]3C[C@]4([C@@H]1OC(=O)C1=CC(OC)=C(OC)C(OC)=C1)[C@@H]([C@@H]1C[C@H]2\C(CN31)=C/C)N(C)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/b17-7-/t20-,22-,25-,27+,29-,31+,32+/m0/s1

> <INCHI_KEY>
IFFBQMRDVLQSPU-KVQHHKBASA-N

> <FORMULA>
C32H36N2O7

> <MOLECULAR_WEIGHT>
560.647

> <EXACT_MASS>
560.252251507

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.64500525146197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-17-carboxylate

> <JCHEM_LOGP>
3.8539810000000023

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.288006203641842

> <JCHEM_POLAR_SURFACE_AREA>
86.77000000000001

> <JCHEM_REFRACTIVITY>
152.29449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.963  -2.572   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.059  -0.939   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.191   0.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.395   1.692   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.982   1.406   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.946  -0.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.756  -1.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.813   0.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.262   1.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.086   0.275   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.778   0.020   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.740  -1.482   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.900  -2.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.446   2.872   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.947   2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.988   1.173   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.602   0.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.822   1.906   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.246   1.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.450  -0.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.230  -1.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.806  -0.560   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.617  -1.613   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.829  -3.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.555  -0.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.850   2.504   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.646   4.169   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.172   5.708   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.671   6.052   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.220   6.837   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.767   8.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.815   9.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.362  10.909   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.410  12.037   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.316   9.093   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.365  10.222   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.911  11.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.769   7.621   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.271   7.278   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.724   5.806   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.721   6.493   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14   26                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25   26                                             
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    6   16                                                  
CONECT   26   16    9   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   30                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0,.0,.0,.0,]nonadeca-2,4,6-triene-17-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₆N₂O₇

Average Mass

560.6470 Da

Monoisotopic Mass

560.25225 Da

IUPAC Name

methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-17-carboxylate

Traditional Name

methyl (1R,9S,10S,12S,13E,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-17-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12[C@@H]3C[C@]4([C@@H]1OC(=O)C1=CC(OC)=C(OC)C(OC)=C1)[C@@H]([C@@H]1C[C@H]2\C(CN31)=C/C)N(C)C1=CC=CC=C41

InChI Identifier

InChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/b17-7-/t20-,22-,25-,27+,29-,31+,32+/m0/s1

InChI Key

IFFBQMRDVLQSPU-KVQHHKBASA-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 muelleriana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as corynanthean-type alkaloids. These are alkaloids with a structure based on the corynanthean nucleus, which is a tetracycle characterized by an indole fused to a quinolizidine. Additionally, the quinolizidine ring system is substituted to a 2-methylpropyl group and one ethyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Corynanthean-type alkaloids

Sub Class

Not Available

Direct Parent

Corynanthean-type alkaloids

Alternative Parents

Substituents

Corynanthean skeleton
Pyridoindole
Beta-carboline
Gallic acid or derivatives
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
Quinolizidine
Benzoate ester
Piperidinecarboxylic acid
Benzoic acid or derivatives
Indole or derivatives
Dialkylarylamine
Anisole
Tertiary aliphatic/aromatic amine
Quinuclidine
Phenol ether
Phenoxy compound
Methoxybenzene
Benzoyl
Aralkylamine
Azepane
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Piperidine
Methyl ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Ether
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Carbonyl group
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	3.85	ChemAxon
pKa (Strongest Basic)	7.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	152.29 m³·mol⁻¹	ChemAxon
Polarizability	58.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163186409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate (NP0251692)

MOL for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D MOL for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D SDF for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D-SDF for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

PDB for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D PDB for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

SMILES for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

INCHI for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

Structure for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D Structure for NP0251692 (methyl (1r,9s,10s,12s,13e,16s,17r,18s)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyloxy)-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)