NP-MRD: Showing NP-Card for 14-Acetylperegrine (NP0069426)

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Record Information

Version

2.0

Created at

2022-04-28 14:46:19 UTC

Updated at

2022-04-28 14:46:19 UTC

NP-MRD ID

NP0069426

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-Acetylperegrine

Description

(1R,2S,3S,4R,5S,6R,8S,9S,10S,13R,16S,17S,18R)-18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl acetate 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. 14-Acetylperegrine is found in Delphinium davisii Munz, Delphinium favargeri, Delphinium munzianum Kit Tan, Delphinium munzianum P.H.Davis, Delphinium peregrinum var. elongatum and Delphinium uncinatum Hook f.and Thomas . Based on a literature review very few articles have been published on (1R,2S,3S,4R,5S,6R,8S,9S,10S,13R,16S,17S,18R)-18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216462D          

 36 41  0  0  1  0            999 V2000
   -0.0658   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2713   -2.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0833   -1.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7818   -0.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 20  1  0  0  0  0
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 32 33  1  0  0  0  0
  8 34  1  1  0  0  0
 34 35  1  0  0  0  0
  5 36  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282216462D          

 36 41  0  0  1  0            999 V2000
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    4.5771   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -3.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324    0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -2.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10  1  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  5 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 18 32  1  1  0  0  0
 32 33  1  0  0  0  0
  8 34  1  1  0  0  0
 34 35  1  0  0  0  0
  5 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]5C[C@@H]6[C@@H](OC(C)=O)[C@H]5[C@](C[C@H]6OC)(OC)[C@H]([C@H](OC(C)=O)[C@@H]23)[C@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C28H43NO7/c1-8-29-13-26(4)10-9-19(33-6)28-17-11-16-18(32-5)12-27(34-7,20(17)22(16)35-14(2)30)21(25(28)29)23(24(26)28)36-15(3)31/h16-25H,8-13H2,1-7H3/t16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
XXYXSTFXDIDPHY-ZEPUYKSZSA-N

> <FORMULA>
C28H43NO7

> <MOLECULAR_WEIGHT>
505.652

> <EXACT_MASS>
505.303952729

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      -0.123  -0.151   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.768   1.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.090   3.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.233  -1.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.594  -2.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.199  -4.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.290  -4.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.373  -3.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.022  -2.189   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.459  -0.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -0.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.604  -0.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.790  -2.300   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.777   0.519   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.380   0.657   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.262  -0.606   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.033   2.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.288  -0.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.462  -1.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.616  -2.946   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.100  -3.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.617  -2.675   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.054  -1.065   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.829  -0.025   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.717  -0.853   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.074  -1.692   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.779  -3.225   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.948  -4.507   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.544  -4.928   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.629  -3.835   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.948  -6.414   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.354   1.322   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.212   2.694   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.936  -5.444   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.645  -7.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.179  -3.519   0.000  0.00  0.00           C+0
CONECT    1    2    4   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   13   36                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   13   20                                             
CONECT   10    9    1   11                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    5    9                                                  
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   24   32                                             
CONECT   19   18   20   27                                                  
CONECT   20   19    9   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   18                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   19   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   18   33                                                       
CONECT   33   32                                                            
CONECT   34    8   35                                                       
CONECT   35   34                                                            
CONECT   36    5                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4R,5S,6R,8S,9S,10S,13R,16S,17S,18R)-18-(Acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl acetic acid	Generator

Chemical Formula

C₂₈H₄₃NO₇

Average Mass

505.6520 Da

Monoisotopic Mass

505.30395 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]5C[C@@H]6[C@@H](OC(C)=O)[C@H]5[C@](C[C@H]6OC)(OC)[C@H]([C@H](OC(C)=O)[C@@H]23)[C@H]14

InChI Identifier

InChI=1S/C28H43NO7/c1-8-29-13-26(4)10-9-19(33-6)28-17-11-16-18(32-5)12-27(34-7,20(17)22(16)35-14(2)30)21(25(28)29)23(24(26)28)36-15(3)31/h16-25H,8-13H2,1-7H3/t16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27-,28+/m0/s1

InChI Key

XXYXSTFXDIDPHY-ZEPUYKSZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Delphinium davisii Munz	Plant	KNApSAcK
Delphinium favargeri	LOTUS Database	35616633
Delphinium munzianum Kit Tan	Plant	KNApSAcK
Delphinium munzianum P.H.Davis	Plant	KNApSAcK
Delphinium peregrinum var. elongatum	Plant	KNApSAcK
Delphinium uncinatum Hook f.and Thomas	Plant	KNApSAcK

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
Dicarboxylic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
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
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

163001406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 14-Acetylperegrine (NP0069426)

MOL for NP0069426 (14-Acetylperegrine)

3D MOL for NP0069426 (14-Acetylperegrine)

3D SDF for NP0069426 (14-Acetylperegrine)

3D-SDF for NP0069426 (14-Acetylperegrine)

PDB for NP0069426 (14-Acetylperegrine)

3D PDB for NP0069426 (14-Acetylperegrine)

SMILES for NP0069426 (14-Acetylperegrine)

INCHI for NP0069426 (14-Acetylperegrine)

Structure for NP0069426 (14-Acetylperegrine)

3D Structure for NP0069426 (14-Acetylperegrine)