NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0283775)

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Record Information

Version

2.0

Created at

2022-09-09 11:10:57 UTC

Updated at

2022-09-09 11:10:57 UTC

NP-MRD ID

NP0283775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Description

(1R,2R,3R,4S,5S,6S,8S,9R,10S,13S,14R,16R,17R)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-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 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. (1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate is found in Aconitum hemsleyanum. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5S,6S,8S,9R,10S,13S,14R,16R,17R)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213102D          

 42 48  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  1  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
   -1.7002   -1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -2.4264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6421   -3.0090    0.0000 O   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
    1.2722   -2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0767   -2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -1.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3250    0.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3169   -0.3204    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
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  3  4  1  0  0  0  0
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  5  9  1  0  0  0  0
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 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
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   -3.3572   -2.1827    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -0.9124    1.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -0.4580    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.5944   -0.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6766    0.6325   -1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847    0.9688   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9451    1.0392   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    1.9288    0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3279    2.9853   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 62  1  0
M  END


  Mrv1652309092213102D          

 42 48  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  1  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
   -1.7002   -1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -2.4264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6421   -3.0090    0.0000 O   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
    1.2722   -2.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0767   -2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -1.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7487   -0.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3250    0.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3169   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2326   -0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2339    0.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -0.5916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4651   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -1.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0781   -1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -1.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3162   -1.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9615   -1.7836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8892   -2.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -3.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -5.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -5.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -6.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -5.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -4.2491    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  1  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16  3  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
  5 19  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 15 29  1  0  0  0  0
 30 29  1  1  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)[C@@H]3C[C@@H]4[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@@H](OC(=O)C5=CC=C(OC)C=C5)[C@@H]1[C@]4(O)C[C@@H]3OC)[C@@H](C[C@H]2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)21-11-19-26(33)32(21,23(40-4)12-22(29)34)20-13-31(37)24(41-5)14-30(19,36)25(20)27(31)42-28(35)17-7-9-18(39-3)10-8-17/h7-10,19-27,34,36-37H,6,11-16H2,1-5H3/t19-,20-,21+,22-,23-,24+,25-,26+,27+,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
ASRBVBIKKAZQBW-WUIPJRSZSA-N

> <FORMULA>
C32H45NO9

> <MOLECULAR_WEIGHT>
587.71

> <EXACT_MASS>
587.309432033

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.24007516379576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,6S,8S,9R,10S,13S,14R,16R,17R)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_LOGP>
-0.04716323966666813

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.999855119151324

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.830025948716962

> <JCHEM_PKA_STRONGEST_BASIC>
9.737537647511147

> <JCHEM_POLAR_SURFACE_AREA>
127.15000000000002

> <JCHEM_REFRACTIVITY>
152.03640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,6S,8S,9R,10S,13S,14R,16R,17R)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-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      -3.174  -2.546   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.617  -3.084   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  O   UNK     0      -1.199  -5.617   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.394  -4.958   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.375  -3.764   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.877  -4.105   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.332  -5.576   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.981  -2.157   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.398  -0.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.473   0.039   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.591  -0.598   0.000  0.00  0.00           C+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  O   UNK     0       7.612  -3.535   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.801  -4.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.442  -2.953   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.324  -1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.528  -3.329   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.393  -4.863   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.654  -5.747   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.050  -5.097   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.519  -7.281   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.781  -8.165   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.646  -9.699   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.250 -10.350   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.115 -11.884   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.376 -12.768   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.989  -9.466   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.123  -7.932   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   19   29                                             
CONECT   16   15    3   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    5   15                                                  
CONECT   20   17   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29   20   31                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   35                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5S,6S,8S,9R,10S,13S,14R,16R,17R)-11-Ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₂H₄₅NO₉

Average Mass

587.7100 Da

Monoisotopic Mass

587.30943 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)[C@@H]3C[C@@H]4[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@@H](OC(=O)C5=CC=C(OC)C=C5)[C@@H]1[C@]4(O)C[C@@H]3OC)[C@@H](C[C@H]2O)OC

InChI Identifier

InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)21-11-19-26(33)32(21,23(40-4)12-22(29)34)20-13-31(37)24(41-5)14-30(19,36)25(20)27(31)42-28(35)17-7-9-18(39-3)10-8-17/h7-10,19-27,34,36-37H,6,11-16H2,1-5H3/t19-,20-,21+,22-,23-,24+,25-,26+,27+,29+,30+,31+,32+/m1/s1

InChI Key

ASRBVBIKKAZQBW-WUIPJRSZSA-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 hemsleyanum	LOTUS Database	35616633

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
P-methoxybenzoic acid or derivatives
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Azepane
Alkyl aryl ether
Benzenoid
Piperidine
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
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
Amine
Alcohol
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

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

162891964

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,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0283775)

MOL for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D MOL for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D SDF for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D-SDF for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

PDB for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D PDB for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

SMILES for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

INCHI for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

Structure for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D Structure for NP0283775 ((1r,2r,3r,4s,5s,6s,8s,9r,10s,13s,14r,16r,17r)-11-ethyl-5,8,14-trihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)