NP-MRD: Showing NP-Card for n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid (NP0288213)

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Record Information

Version

2.0

Created at

2022-09-09 17:49:40 UTC

Updated at

2022-09-09 17:49:40 UTC

NP-MRD ID

NP0288213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

Description

Talassicumine A 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. n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid is found in Aconitum talassicum. Based on a literature review very few articles have been published on Talassicumine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219492D          

 43 49  0  0  1  0            999 V2000
    4.5914    3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    3.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    2.3514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    2.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4414    2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    1.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5971    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    1.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751    1.5505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9465    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8381    0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.4064    0.0000 C   0  0  1  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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
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  4 12  1  0  0  0  0
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  9 13  1  0  0  0  0
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 15 40  1  0  0  0  0
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  4 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  1  0  0  0
 21 43  1  0  0  0  0
 15 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092219492D          

 43 49  0  0  1  0            999 V2000
    4.5914    3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    3.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1755    2.3514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0076    2.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    2.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4414    2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    1.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5971    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8102    1.0121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751    1.5505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9465    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8381    0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.4064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1336    0.5627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9276    0.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615    1.0150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2187    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    0.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -0.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -1.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    2.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    3.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    2.3950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2280    2.5637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2096    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    1.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 12 11  1  1  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 11  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 37  1  6  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  1  0  0  0
 21 43  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@]13[C@@H]4C[C@H]2[C@H]1N(CC)C[C@]4(COC(=O)C1=CC=CC=C1N=C(C)O)CC[C@@H]3OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N2O7/c1-6-36-17-32(18-42-31(39)20-10-8-9-11-24(20)35-19(3)37)13-12-27(41-5)34-22-14-21-25(40-4)16-33(43-7-2,28(22)29(21)38)23(30(34)36)15-26(32)34/h8-11,21-23,25-30,38H,6-7,12-18H2,1-5H3,(H,35,37)/t21-,22-,23+,25+,26-,27+,28-,29+,30-,32+,33+,34-/m1/s1

> <INCHI_KEY>
YYJACUOBAIGNGR-ZDXWWQOMSA-N

> <FORMULA>
C34H48N2O7

> <MOLECULAR_WEIGHT>
596.765

> <EXACT_MASS>
596.346151894

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.0538813962216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

> <JCHEM_LOGP>
-0.18387437318362346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.51203739307769

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.293972545781616

> <JCHEM_PKA_STRONGEST_BASIC>
10.379674399438542

> <JCHEM_POLAR_SURFACE_AREA>
110.05

> <JCHEM_REFRACTIVITY>
163.22609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({[(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

> <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       8.571   5.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.225   6.720   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.904   5.929   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.928   4.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.481   4.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.684   3.734   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.157   4.182   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.282   3.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.255   2.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.715   0.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.246   1.889   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.113   2.894   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.367   1.604   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.165   0.077   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.707   2.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.983   1.050   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.465   0.633   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.844  -0.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.951  -0.119   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.456   0.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.048   1.895   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.408   1.394   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.703  -0.118   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.159  -0.618   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.321   0.392   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.454  -2.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.292  -3.141   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.586  -4.652   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.043  -5.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.204  -4.142   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.910  -2.631   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -5.072  -1.620   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.528  -2.121   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.690  -1.110   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.822  -3.632   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.425   3.353   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       1.297   4.702   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       0.651   6.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.883   6.239   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.066   4.471   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.159   4.786   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.258   4.151   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.406   2.496   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16   40   43                                             
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36   43                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   21   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   15   41                                                  
CONECT   41   40    4   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   21   15                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈N₂O₇

Average Mass

596.7650 Da

Monoisotopic Mass

596.34615 Da

IUPAC Name

N-[2-({[(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@]13[C@@H]4C[C@H]2[C@H]1N(CC)C[C@]4(COC(=O)C1=CC=CC=C1N=C(C)O)CC[C@@H]3OC

InChI Identifier

InChI=1S/C34H48N2O7/c1-6-36-17-32(18-42-31(39)20-10-8-9-11-24(20)35-19(3)37)13-12-27(41-5)34-22-14-21-25(40-4)16-33(43-7-2,28(22)29(21)38)23(30(34)36)15-26(32)34/h8-11,21-23,25-30,38H,6-7,12-18H2,1-5H3,(H,35,37)/t21-,22-,23+,25+,26-,27+,28-,29+,30-,32+,33+,34-/m1/s1

InChI Key

YYJACUOBAIGNGR-ZDXWWQOMSA-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 talassicum	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
Acylaminobenzoic acid or derivatives
Benzoate ester
Acetanilide
Quinolidine
N-acetylarylamine
Benzoic acid or derivatives
Alkaloid or derivatives
Anilide
Benzoyl
N-arylamide
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Acetamide
Cyclic alcohol
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
Ether
Dialkyl ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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	-0.18	ChemAxon
pKa (Strongest Acidic)	5.29	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.23 m³·mol⁻¹	ChemAxon
Polarizability	67.05 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

101677518

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid (NP0288213)

MOL for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D MOL for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D SDF for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D-SDF for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

PDB for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D PDB for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

SMILES for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

INCHI for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

Structure for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D Structure for NP0288213 (n-[2-({[(1s,2r,3r,4s,5s,6s,8s,9s,10r,13s,16s,17r)-8-ethoxy-11-ethyl-4-hydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)