NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol (NP0210451)

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Record Information

Version

2.0

Created at

2022-09-05 08:15:53 UTC

Updated at

2022-09-05 08:15:54 UTC

NP-MRD ID

NP0210451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-4,8,9,16,18-pentol 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 (1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecane-4,8,9,16,18-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210152D          

 31 36  0  0  1  0            999 V2000
   -1.4010    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -1.6016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0643   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0767   -2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -1.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -0.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3250    0.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2937    0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8892   -2.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  5 19  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052210152D          

 31 36  0  0  1  0            999 V2000
   -1.4010    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0210451

> <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[C@@H]6OC)[C@@](O)([C@@H](O)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO7/c1-4-24-9-20(10-30-2)6-5-14(25)22-12-7-11-13(31-3)8-21(28,15(12)16(11)26)23(29,19(22)24)18(27)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1

> <INCHI_KEY>
YKULCQCEMPRYQG-PLUCXMMOSA-N

> <FORMULA>
C23H37NO7

> <MOLECULAR_WEIGHT>
439.549

> <EXACT_MASS>
439.257002535

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03436861077056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8,9,16,18-pentol

> <JCHEM_LOGP>
-2.721263130333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.690570754000113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19515839123878

> <JCHEM_PKA_STRONGEST_BASIC>
9.099415239365236

> <JCHEM_POLAR_SURFACE_AREA>
122.85000000000002

> <JCHEM_REFRACTIVITY>
110.81259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8,9,16,18-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.615   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.078   1.214   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.386  -0.162   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.220  -1.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.543  -2.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.987  -3.527   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.243  -5.046   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.686  -5.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.108  -4.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.394  -4.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.375  -3.764   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.877  -4.105   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.981  -2.157   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.398  -0.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.473   0.039   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.415   1.578   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.591  -0.598   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.946  -0.685   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.762  -2.285   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.167  -0.394   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.170   1.146   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.687  -0.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.842  -1.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.335  -0.724   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.752   0.758   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.329  -2.683   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.801  -4.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.442  -2.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.324  -1.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.528  -3.329   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.393  -4.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   19                                             
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   28                                             
CONECT   14   13    3   15                                                  
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    5   13                                                  
CONECT   20   15   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   13   29                                                  
CONECT   29   28   20   30                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₇NO₇

Average Mass

439.5490 Da

Monoisotopic Mass

439.25700 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[C@@H]6OC)[C@@](O)([C@@H](O)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C23H37NO7/c1-4-24-9-20(10-30-2)6-5-14(25)22-12-7-11-13(31-3)8-21(28,15(12)16(11)26)23(29,19(22)24)18(27)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1

InChI Key

YKULCQCEMPRYQG-PLUCXMMOSA-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
1,2-aminoalcohol
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

163187226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol (NP0210451)

MOL for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

3D MOL for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

3D SDF for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

3D-SDF for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

PDB for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

3D PDB for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

SMILES for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

INCHI for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

Structure for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)

3D Structure for NP0210451 ((1s,2r,3r,4r,5s,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,9,16,18-pentol)