NP-MRD: Showing NP-Card for Benzoylaconine (NP0137199)

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Record Information

Version

2.0

Created at

2022-05-30 16:44:51 UTC

Updated at

2022-05-30 16:44:51 UTC

NP-MRD ID

NP0137199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzoylaconine

Description

11-Ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate 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. Benzoylaconine is found in Aconitum brunneum, Aconitum kusnezoffii and Aconitum polyschistum. 11-Ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501082D          

 43 49  0  0  0  0            999 V2000
    0.8754   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0  0  0  0  0  0  0
   -0.0916    0.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    0.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8177    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3421   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  5  9  1  0  0  0  0
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  3 43  1  0  0  0  0
 15 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201501082D          

 43 49  0  0  0  0            999 V2000
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    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    5.2775   -0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -1.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -2.1358    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
    4.3020   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606   -2.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    2.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -2.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    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  0  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  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
  5 42  1  0  0  0  0
 15 42  1  0  0  0  0
 38 43  1  0  0  0  0
  3 43  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(O)C(O)C3OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3

> <INCHI_KEY>
DHJXZSFKLJCHLH-UHFFFAOYSA-N

> <FORMULA>
C32H45NO10

> <MOLECULAR_WEIGHT>
603.709

> <EXACT_MASS>
603.304346653

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.63421312435304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-0.9843457973333329

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.088577402824491

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45132070342746

> <JCHEM_PKA_STRONGEST_BASIC>
9.450401284329258

> <JCHEM_POLAR_SURFACE_AREA>
147.38000000000002

> <JCHEM_REFRACTIVITY>
152.65319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.634  -6.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.164  -4.734   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      -0.171   0.462   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.776   0.257   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.709   1.482   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  O   UNK     0       1.032   2.827   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.767   2.297   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.260   3.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.851  -0.148   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.369  -2.596   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.147  -3.987   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.030  -4.708   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.086  -4.406   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.431   1.737   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.761   2.676   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.621   4.210   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.160   2.031   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.417   2.920   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.816   2.275   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.956   0.741   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.699  -0.147   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.300   0.498   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.046  -3.590   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.639  -3.799   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   43  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   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   42   43                                             
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   38                                             
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   25   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39    5   15                                                  
CONECT   43   38    3   15                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
11-Ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator
11-Ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoic acid	Generator
Benzoyl-aconine	MeSH

Chemical Formula

C₃₂H₄₅NO₁₀

Average Mass

603.7090 Da

Monoisotopic Mass

603.30435 Da

IUPAC Name

11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Traditional Name

11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(O)C(O)C3OC)C(CC2O)OC

InChI Identifier

InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3

InChI Key

DHJXZSFKLJCHLH-UHFFFAOYSA-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 brunneum	LOTUS Database	35616633
Aconitum kusnezoffii	LOTUS Database	35616633
Aconitum polyschistum	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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Benzenoid
Piperidine
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organopnictogen compound
Amine
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	1.09	ALOGPS
logP	-0.98	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	152.65 m³·mol⁻¹	ChemAxon
Polarizability	63.63 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

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

15559774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Benzoylaconine (NP0137199)

MOL for NP0137199 (Benzoylaconine)

3D MOL for NP0137199 (Benzoylaconine)

3D SDF for NP0137199 (Benzoylaconine)

3D-SDF for NP0137199 (Benzoylaconine)

PDB for NP0137199 (Benzoylaconine)

3D PDB for NP0137199 (Benzoylaconine)

SMILES for NP0137199 (Benzoylaconine)

INCHI for NP0137199 (Benzoylaconine)

Structure for NP0137199 (Benzoylaconine)

3D Structure for NP0137199 (Benzoylaconine)