NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol (NP0206628)

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Record Information

Version

2.0

Created at

2022-09-05 02:56:39 UTC

Updated at

2022-09-05 02:56:39 UTC

NP-MRD ID

NP0206628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol

Description

(1R,2R,3R,4S,5S,6R,7S,8S,9S,10S,13S,16S,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-4,7,8,16-tetrol belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5S,6R,7S,8S,9S,10S,13S,16S,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-4,7,8,16-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204562D          

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M  END

     RDKit          2D

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M  END


  Mrv1652309052204562D          

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M  END
> <DATABASE_ID>
NP0206628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)([C@H]([C@@H](OC)C23)[C@H]14)[C@@H](O)[C@@H]6OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15+,16-,17+,18+,19?,20-,21-,22-,23+,24-/m0/s1

> <INCHI_KEY>
FPECZWKKKKZPPP-CCDDMRRMSA-N

> <FORMULA>
C24H39NO7

> <MOLECULAR_WEIGHT>
453.576

> <EXACT_MASS>
453.2726526

> <ALOGPS_LOGP>
-0.57

> <ALOGPS_LOGS>
-1.33

> <ALOGPS_SOLUBILITY>
2.11e+01 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      -0.962   3.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.963   1.526   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.955  -3.849   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.399  -5.377   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.895  -5.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.388  -4.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.017   0.277   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.669   0.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.341   1.270   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.319   1.521   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.470  -0.782   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.622  -1.844   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.576  -4.518   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   14                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19   29                                             
CONECT   14   13    5   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18    3   13                                                  
CONECT   20   18   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   13   30                                                  
CONECT   30   29   20   31                                                  
CONECT   31   30   27   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₉NO₇

Average Mass

453.5760 Da

Monoisotopic Mass

453.27265 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)([C@H]([C@@H](OC)C23)[C@H]14)[C@@H](O)[C@@H]6OC

InChI Identifier

InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15+,16-,17+,18+,19?,20-,21-,22-,23+,24-/m0/s1

InChI Key

FPECZWKKKKZPPP-CCDDMRRMSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Alkaloid or derivatives
Azepane
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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

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

163186400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol (NP0206628)

MOL for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

3D MOL for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

3D SDF for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

3D-SDF for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

PDB for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

3D PDB for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

SMILES for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

INCHI for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

Structure for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)

3D Structure for NP0206628 ((1r,2r,3r,4s,5s,6r,7s,8s,9s,10s,13s,16s,18s)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,7,8,16-tetrol)