NP-MRD: Showing NP-Card for methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate (NP0219092)

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Record Information

Version

1.0

Created at

2022-09-05 19:58:30 UTC

Updated at

2022-09-05 19:58:30 UTC

NP-MRD ID

NP0219092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL605398 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,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-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 macrophylla. Based on a literature review very few articles have been published on CHEMBL605398.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221582D          

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M  END

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M  END


  Mrv1652309052221582D          

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    4.5524   -0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -1.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.2955    0.0000 C   0  0  2  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  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
  5 30  1  0  0  0  0
  9 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  6  0  0  0
  6 39  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12[C@@H]3C[C@]4(C1OC(=O)C1=CC=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/C31H34N2O6/c1-6-17-16-33-22-14-20(17)31(29(35)38-5)25(33)15-30(19-9-7-8-10-21(19)32(2)26(22)30)28(31)39-27(34)18-11-12-23(36-3)24(13-18)37-4/h6-13,20,22,25-26,28H,14-16H2,1-5H3/b17-6+/t20-,22-,25-,26+,28?,30+,31-/m0/s1

> <INCHI_KEY>
BKIZFGGUZGQTJG-TZHCGFCMSA-N

> <FORMULA>
C31H34N2O6

> <MOLECULAR_WEIGHT>
530.621

> <EXACT_MASS>
530.241686823

> <ALOGPS_LOGP>
4.46

> <ALOGPS_LOGS>
-3.78

> <ALOGPS_SOLUBILITY>
8.76e-02 g/l

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.595  -0.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.051  -0.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.193   0.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.241   1.747   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.802   1.401   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.913  -0.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.058  -1.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.792   0.229   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.210   1.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.041   0.183   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.744  -0.130   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.688  -1.594   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.847  -2.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.837   2.358   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.422   4.008   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.962   5.549   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.463   5.905   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.019   6.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.578   8.144   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.636   9.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.134   8.907   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.192  10.027   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.751  11.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.575   7.432   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.073   7.076   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.514   5.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.517   6.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.937   0.965   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.881   2.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.432   2.819   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.519   0.694   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.551   1.837   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.057   1.515   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.530   0.049   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.498  -1.094   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.992  -0.771   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.637  -1.571   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.955  -3.171   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.431  -0.552   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   30                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14   30                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   18                                                       
CONECT   28   14   29   31   39                                             
CONECT   29   28   30                                                       
CONECT   30   29    5    9                                                  
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    6   28                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄N₂O₆

Average Mass

530.6210 Da

Monoisotopic Mass

530.24169 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12[C@@H]3C[C@]4(C1OC(=O)C1=CC=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/C31H34N2O6/c1-6-17-16-33-22-14-20(17)31(29(35)38-5)25(33)15-30(19-9-7-8-10-21(19)32(2)26(22)30)28(31)39-27(34)18-11-12-23(36-3)24(13-18)37-4/h6-13,20,22,25-26,28H,14-16H2,1-5H3/b17-6+/t20-,22-,25-,26+,28?,30+,31-/m0/s1

InChI Key

BKIZFGGUZGQTJG-TZHCGFCMSA-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 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
Beta-carboline
Pyridoindole
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolizidine
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Indole or derivatives
Piperidinecarboxylic acid
Dialkylarylamine
Methoxybenzene
Phenoxy compound
Benzoyl
Anisole
Tertiary aliphatic/aromatic amine
Quinuclidine
Phenol ether
Aralkylamine
Alkyl aryl ether
Azepane
Monocyclic benzene moiety
Benzenoid
Piperidine
Methyl ester
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
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

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

24654527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46229137

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,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate (NP0219092)

MOL for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D MOL for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D SDF for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D-SDF for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

PDB for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D PDB for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

SMILES for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

INCHI for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

Structure for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)

3D Structure for NP0219092 (methyl (1r,9s,10s,12s,13z,16s,17s)-18-(3,4-dimethoxybenzoyloxy)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate)