NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate (NP0191553)

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Record Information

Version

2.0

Created at

2022-09-04 08:33:34 UTC

Updated at

2022-09-04 08:33:34 UTC

NP-MRD ID

NP0191553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate

Description

8-O-(4-Methoxybenzoyl)chasmanine 14-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. (1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate is found in Aconitum japonicum. Based on a literature review very few articles have been published on 8-O-(4-Methoxybenzoyl)chasmanine 14-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210332D          

 45 51  0  0  1  0            999 V2000
    0.8420   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.5473    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  2  0  0  0  0  0  0  0  0  0
   -0.0637    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.9676    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  2  0  0  0  0  0  0  0  0  0
    2.6327    1.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
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    5.5766   -1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2746   -1.4672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2754   -2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3194   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7907   -1.5023    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
  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
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 17 18  1  0  0  0  0
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  5 44  1  0  0  0  0
 14 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45  3  1  1  0  0  0
 14 45  1  0  0  0  0
M  END

     RDKit          3D

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 40 88  1  1
 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


  Mrv1652309042210332D          

 45 51  0  0  1  0            999 V2000
    0.8420   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.5473    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  2  0  0  0  0  0  0  0  0  0
   -0.0637    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.9676    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  2  0  0  0  0  0  0  0  0  0
    2.6327    1.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5766   -1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -0.7214    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  1  0  0  0  0  0  0  0  0  0
    3.2754   -2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926   -4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -5.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -6.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -6.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -4.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6791    0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    0.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5591   -1.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    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
  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  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  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 15  1  6  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 44 41  1  6  0  0  0
  5 44  1  0  0  0  0
 14 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45  3  1  1  0  0  0
 14 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)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(=O)C5=CC=C(OC)C=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

> <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(26(23)28(22)44-19(2)37,27(31(35)36)29(43-7)30(33)35)45-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31-,33+,34-,35+/m1/s1

> <INCHI_KEY>
NFLYEVSGFRRYHO-YKLHRILBSA-N

> <FORMULA>
C35H49NO9

> <MOLECULAR_WEIGHT>
627.775

> <EXACT_MASS>
627.340732162

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.3952944415262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-8-yl 4-methoxybenzoate

> <JCHEM_LOGP>
2.104095943333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.470260396499766

> <JCHEM_POLAR_SURFACE_AREA>
101.99000000000002

> <JCHEM_REFRACTIVITY>
164.457

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-8-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.572  -6.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.183  -4.755   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      -0.119   0.593   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.016   1.917   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.552   1.806   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       4.914   2.257   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.581   3.871   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  O   UNK     0      10.410  -2.215   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.740  -1.347   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.114  -4.415   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.965  -5.752   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.504  -5.686   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.253  -7.118   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.080  -8.417   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.368  -9.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.829  -9.849   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.117 -11.215   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.944 -12.514   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.002  -8.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.714  -7.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.734   1.379   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.250   1.838   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.600   3.338   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.373   0.785   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.044  -3.571   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.596  -3.712   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   44                                             
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   44   45                                             
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   34   40                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   26                                                       
CONECT   34   22   15   35                                                  
CONECT   35   34   17   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   22   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    5   14                                                  
CONECT   45   40    3   14                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
8-O-(4-Methoxybenzoyl)chasmanine 14-acetic acid	Generator

Chemical Formula

C₃₅H₄₉NO₉

Average Mass

627.7750 Da

Monoisotopic Mass

627.34073 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-8-yl 4-methoxybenzoate

Traditional Name

(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-8-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)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(=O)C5=CC=C(OC)C=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

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(26(23)28(22)44-19(2)37,27(31(35)36)29(43-7)30(33)35)45-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31-,33+,34-,35+/m1/s1

InChI Key

NFLYEVSGFRRYHO-YKLHRILBSA-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 japonicum	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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Azepane
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Organoheterocyclic compound
Dialkyl ether
Carboxylic acid derivative
Azacycle
Ether
Carbonyl group
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	2.1	ChemAxon
pKa (Strongest Basic)	10.47	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	68.4 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

102155141

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate (NP0191553)

MOL for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

3D MOL for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

3D SDF for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

3D-SDF for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

PDB for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

3D PDB for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

SMILES for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

INCHI for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

Structure for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)

3D Structure for NP0191553 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl 4-methoxybenzoate)