NP-MRD: Showing NP-Card for Falaconitine (NP0050790)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 22:07:02 UTC

Updated at

2022-04-27 22:07:02 UTC

NP-MRD ID

NP0050790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Falaconitine

Description

(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-7-en-4-yl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Falaconitine is found in Aconitum falconeri . Based on a literature review very few articles have been published on (1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-7-en-4-yl 3,4-dimethoxybenzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200072D          

 45 51  0  0  1  0            999 V2000
   -1.5106   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6674    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    1.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    4.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    4.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0254   -3.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -3.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  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
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 31  1  0  0  0  0
 11 31  1  6  0  0  0
 16 32  1  1  0  0  0
 15 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 13  1  1  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv1652304282200072D          

 45 51  0  0  1  0            999 V2000
   -1.5106   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6674    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    1.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    2.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    4.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    4.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    0.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0254   -3.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -3.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  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
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 31  1  0  0  0  0
 11 31  1  6  0  0  0
 16 32  1  1  0  0  0
 15 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 13  1  1  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=C(OC)C(OC)=C5)[C@@H]1C4=C[C@@H]3OC)[C@H](C[C@H]2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27-,28-,29-,30-,32+,33-,34+/m1/s1

> <INCHI_KEY>
AWCSAXLOUNZFKK-KECSVSPMSA-N

> <FORMULA>
C34H47NO10

> <MOLECULAR_WEIGHT>
629.747

> <EXACT_MASS>
629.319996717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
50.30244547312307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-7-en-4-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.22629968399999784

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.503152694695945

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.78329656278952

> <JCHEM_PKA_STRONGEST_BASIC>
9.96616447517737

> <JCHEM_POLAR_SURFACE_AREA>
125.38000000000001

> <JCHEM_REFRACTIVITY>
163.9996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-7-en-4-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.820  -3.497   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.146  -3.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.375  -3.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.508  -2.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.886  -1.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.664  -0.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.706  -1.817   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.096  -1.028   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.423   0.568   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.329   2.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.702  -1.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.913  -2.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.299  -3.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.859  -3.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.603  -2.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.596  -0.862   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.670  -0.413   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.979   1.239   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.677   2.661   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.213   2.764   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.818   3.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.282   3.836   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.424   5.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.102   6.497   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.639   6.601   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.497   5.322   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.317   7.983   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.854   8.087   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.244   7.776   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.923   9.158   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.726  -0.065   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.861   0.227   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.260  -2.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.290  -3.271   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.914  -4.638   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.949  -4.777   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.047  -6.538   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.674  -7.117   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.801  -4.620   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.360  -5.663   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.041  -4.893   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.125  -7.159   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.532  -8.011   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.331  -4.208   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.460  -5.743   0.000  0.00  0.00           C+0
CONECT    1    2   44                                                       
CONECT    2    1    3    7   41                                             
CONECT    3    2    4   36                                                  
CONECT    4    3    5   11   39                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12   31                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17   31   32                                             
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29                                                            
CONECT   31   16   11                                                       
CONECT   32   16                                                            
CONECT   33   15   34                                                       
CONECT   34   33                                                            
CONECT   35   13   36   39                                                  
CONECT   36   35    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   35    4   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40    2                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44    1   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-Ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-7-en-4-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₄H₄₇NO₁₀

Average Mass

629.7470 Da

Monoisotopic Mass

629.32000 Da

IUPAC Name

(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadec-7-en-4-yl 3,4-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)[C@H]3[C@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=C(OC)C(OC)=C5)[C@@H]1C4=C[C@@H]3OC)[C@H](C[C@H]2O)OC

InChI Identifier

InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27-,28-,29-,30-,32+,33-,34+/m1/s1

InChI Key

AWCSAXLOUNZFKK-KECSVSPMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum falconeri	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Quinolidine
Benzoate ester
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Azepane
Alkyl aryl ether
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
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
logP	2.27	ALOGPS
logP	0.23	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164 m³·mol⁻¹	ChemAxon
Polarizability	50.3 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

162954056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Falaconitine (NP0050790)

MOL for NP0050790 (Falaconitine)

3D MOL for NP0050790 (Falaconitine)

3D SDF for NP0050790 (Falaconitine)

3D-SDF for NP0050790 (Falaconitine)

PDB for NP0050790 (Falaconitine)

3D PDB for NP0050790 (Falaconitine)

SMILES for NP0050790 (Falaconitine)

INCHI for NP0050790 (Falaconitine)

Structure for NP0050790 (Falaconitine)

3D Structure for NP0050790 (Falaconitine)