NP-MRD: Showing NP-Card for 8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0201201)

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Record Information

Version

2.0

Created at

2022-09-04 20:12:03 UTC

Updated at

2022-09-04 20:12:03 UTC

NP-MRD ID

NP0201201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Description

8-(Acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate is found in Aconitum bulleyanum, Aconitum forrestii, Aconitum franchetii and Aconitum transsectum. 8-(Acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504352D          

 45 51  0  0  0  0            999 V2000
    1.3014   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 44 45  1  0  0  0  0
M  END

     RDKit          3D

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 25 76  1  0
 25 77  1  0
 25 78  1  0
 40 88  1  6
 41 89  1  6
 43 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  6
 45 94  1  1
M  END


  Mrv1533004261504352D          

 45 51  0  0  0  0            999 V2000
    1.3014   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    1.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -2.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -3.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532    3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095    4.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -1.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -0.7130    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
  3  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
  5 42  1  0  0  0  0
 14 42  1  0  0  0  0
 38 43  1  0  0  0  0
  3 43  1  0  0  0  0
 14 43  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC(=O)C7=CC=C(OC)C=C7)C5C(CC6OC)(OC(C)=O)C(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3

> <INCHI_KEY>
LYUPEIXJYAJCHL-UHFFFAOYSA-N

> <FORMULA>
C35H49NO9

> <MOLECULAR_WEIGHT>
627.775

> <EXACT_MASS>
627.340732162

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19748276341102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.104095943333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.482883827437957

> <JCHEM_POLAR_SURFACE_AREA>
101.99000000000002

> <JCHEM_REFRACTIVITY>
164.45699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       2.429  -6.124   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.617  -4.694   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.066   0.675   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.866   2.064   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.094   3.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.939   2.274   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.575   3.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.145  -4.412   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.014  -5.751   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.552  -5.670   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.315  -7.123   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.878   1.342   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.469   1.690   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.506   0.552   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.936   3.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.899   4.296   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.366   5.763   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.870   6.092   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.338   7.560   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.842   7.889   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.908   4.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.440   3.487   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.718  -3.093   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.860  -3.515   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.458  -2.227   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.778  -1.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   42   43                                             
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25   38                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   15   26                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   30                                                       
CONECT   38   20   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39    5   14                                                  
CONECT   43   38    3   14                                                  
CONECT   44   18   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
8-(Acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 4-methoxybenzoic acid	Generator
8-(Acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₉NO₉

Average Mass

627.7750 Da

Monoisotopic Mass

627.34073 Da

IUPAC Name

8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)CCC(OC)C34C5CC6C(OC(=O)C7=CC=C(OC)C=C7)C5C(CC6OC)(OC(C)=O)C(C(OC)C23)C14

InChI Identifier

InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3

InChI Key

LYUPEIXJYAJCHL-UHFFFAOYSA-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
Aconitum bulleyanum	LOTUS Database	35616633
Aconitum forrestii	LOTUS Database	35616633
Aconitum franchetii	LOTUS Database	35616633
Aconitum transsectum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
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
logP	3.15	ALOGPS
logP	2.1	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	164.46 m³·mol⁻¹	ChemAxon
Polarizability	68.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

13817036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0201201)

MOL for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D MOL for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D SDF for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D-SDF for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

PDB for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D PDB for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

SMILES for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

INCHI for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

Structure for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D Structure for NP0201201 (8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)