NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate (NP0294844)

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Record Information

Version

2.0

Created at

2022-09-10 03:33:51 UTC

Updated at

2022-09-10 03:33:51 UTC

NP-MRD ID

NP0294844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate

Description

10-Hydroxyperegrine 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 10-hydroxyperegrine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205332D          

 34 39  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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M  END


  Mrv1652309102205332D          

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 21 22  1  6  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  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 30  1  1  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0294844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CC[C@H](OC)C34[C@H]1[C@@H]([C@@H](OC(C)=O)[C@H]23)[C@]1(C[C@H](OC)[C@@H]2C[C@]4(O)[C@@H]1[C@H]2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO7/c1-7-27-12-23(3)9-8-16(32-5)26-21(23)19(34-13(2)28)17(22(26)27)24(33-6)11-15(31-4)14-10-25(26,30)20(24)18(14)29/h14-22,29-30H,7-12H2,1-6H3/t14-,15-,16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26?/m0/s1

> <INCHI_KEY>
PCMODMYFPNGCEW-HOFXIMIBSA-N

> <FORMULA>
C26H41NO7

> <MOLECULAR_WEIGHT>
479.614

> <EXACT_MASS>
479.288302664

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.695   3.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.956   1.531   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      -2.029  -3.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.388  -5.452   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.218  -6.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.467   0.070   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      -0.965   0.361   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.595   0.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.402  -0.905   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.328   1.761   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.168   1.343   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.194   2.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.499  -0.924   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.754  -1.885   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.727  -4.657   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.963  -4.180   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   20                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   20   30                                             
CONECT   13   12    3   14                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   12    5                                                  
CONECT   21   14   22   24   32                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   12   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   21   33                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₁NO₇

Average Mass

479.6140 Da

Monoisotopic Mass

479.28830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(C)CC[C@H](OC)C34[C@H]1[C@@H]([C@@H](OC(C)=O)[C@H]23)[C@]1(C[C@H](OC)[C@@H]2C[C@]4(O)[C@@H]1[C@H]2O)OC

InChI Identifier

InChI=1S/C26H41NO7/c1-7-27-12-23(3)9-8-16(32-5)26-21(23)19(34-13(2)28)17(22(26)27)24(33-6)11-15(31-4)14-10-25(26,30)20(24)18(14)29/h14-22,29-30H,7-12H2,1-6H3/t14-,15-,16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26?/m0/s1

InChI Key

PCMODMYFPNGCEW-HOFXIMIBSA-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
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

C00027652

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

15214996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate (NP0294844)

MOL for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

3D MOL for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

3D SDF for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

3D-SDF for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

PDB for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

3D PDB for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

SMILES for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

INCHI for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

Structure for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)

3D Structure for NP0294844 ((2s,3s,4s,5r,6s,8s,9s,10r,13r,16s,17r,18s)-11-ethyl-2,4-dihydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-18-yl acetate)