NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0255905)

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Record Information

Version

1.0

Created at

2022-09-07 20:33:55 UTC

Updated at

2022-09-07 20:33:56 UTC

NP-MRD ID

NP0255905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate

Description

Falconerine 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. Based on a literature review very few articles have been published on Falconerine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222332D          

 45 51  0  0  1  0            999 V2000
   -0.4109   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1189    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2743   -1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.0270    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
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M  END

     RDKit          3D

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M  END


  Mrv1652309072222332D          

 45 51  0  0  1  0            999 V2000
   -0.4109   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1189    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    0.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2884   -0.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2743   -1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.0270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0108   -1.0264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0942   -0.0351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7844   -0.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7758   -1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6613   -1.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5896    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9425   -0.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8015   -0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6808   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0347    0.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814    1.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    0.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.3741    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
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
 14  3  1  1  0  0  0
 15 14  1  1  0  0  0
  9 15  1  0  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
  5 20  1  0  0  0  0
 20 21  1  6  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 22  1  6  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 36 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255905

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO10/c1-8-35-15-32(16-39-2)23(36)13-24(43-6)34-19-12-18-22(42-5)14-33(38,26(30(34)35)28(44-7)29(32)34)25(19)27(18)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-11,18-19,22-30,36,38H,8,12-16H2,1-7H3/t18-,19-,22+,23-,24+,25-,26+,27+,28+,29-,30-,32+,33-,34+/m1/s1

> <INCHI_KEY>
YQJDNGKZSGEVPS-REOVHRQNSA-N

> <FORMULA>
C34H49NO10

> <MOLECULAR_WEIGHT>
631.763

> <EXACT_MASS>
631.335646782

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.22867237137385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.20169419433333152

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.626045855591673

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.911417066001196

> <JCHEM_PKA_STRONGEST_BASIC>
9.89648566005965

> <JCHEM_POLAR_SURFACE_AREA>
125.38000000000002

> <JCHEM_REFRACTIVITY>
163.24059999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.767  -6.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.278  -4.735   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.171  -2.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.510  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.359   0.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.089   2.306   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.728   3.757   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.258   3.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.721   0.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.538  -1.173   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.379  -2.263   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.076  -2.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.225  -1.917   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.020  -1.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.176  -0.066   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.464  -0.914   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.448  -2.272   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.044  -3.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.119   0.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.467  -0.851   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.968  -1.894   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.659   0.968   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.967   2.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.730   1.187   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.493  -0.287   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.096  -0.413   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.910  -1.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.500  -1.549   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.890  -1.400   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.137  -2.995   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.767   0.123   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.798   1.598   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.885   3.214   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.008   4.399   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.569   5.876   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.506   4.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.565   5.159   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.063   4.801   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.501   3.325   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.999   2.966   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.438   1.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.442   2.207   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.881   0.730   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.379   0.372   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.945   2.565   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   20                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   29                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14    9   16   22                                             
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19    5   21                                                  
CONECT   21   20                                                            
CONECT   22   15   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   13   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   36                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉NO₁₀

Average Mass

631.7630 Da

Monoisotopic Mass

631.33565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

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

InChI Identifier

InChI=1S/C34H49NO10/c1-8-35-15-32(16-39-2)23(36)13-24(43-6)34-19-12-18-22(42-5)14-33(38,26(30(34)35)28(44-7)29(32)34)25(19)27(18)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-11,18-19,22-30,36,38H,8,12-16H2,1-7H3/t18-,19-,22+,23-,24+,25-,26+,27+,28+,29-,30-,32+,33-,34+/m1/s1

InChI Key

YQJDNGKZSGEVPS-REOVHRQNSA-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

Not Available

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
M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Azepane
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen 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

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

101712969

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,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0255905)

MOL for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D MOL for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D SDF for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

PDB for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D PDB for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

SMILES for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

INCHI for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

Structure for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D Structure for NP0255905 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13r,14r,16s,17s,18r)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)