NP-MRD: Showing NP-Card for n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid (NP0243804)

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Record Information

Version

2.0

Created at

2022-09-07 04:26:12 UTC

Updated at

2022-09-07 04:26:12 UTC

NP-MRD ID

NP0243804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid

Description

N-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-9-en-6-yl]-2-methylpropanimidic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid is found in Buxus microphylla. N-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-9-en-6-yl]-2-methylpropanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515122D          

 43 48  0  0  0  0            999 V2000
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335    0.2414    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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 38 43  1  0  0  0  0
M  END

     RDKit          3D

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 43 97  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
M  END


  Mrv1533004161515122D          

 43 48  0  0  0  0            999 V2000
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -2.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -2.4074    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 12 27  1  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
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)NC1CCC23CC22CCC4(C)C(C(C)N(C)C)C(CC4(C)C2C=CC3C1(C)CO)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)

> <INCHI_KEY>
UNALXIWYSATRFG-UHFFFAOYSA-N

> <FORMULA>
C37H54N2O4

> <MOLECULAR_WEIGHT>
590.849

> <EXACT_MASS>
590.408358227

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.1148323944309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanamido)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-14-yl benzoate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.385889182333335

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.904529138314494

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.974615161164465

> <JCHEM_PKA_STRONGEST_BASIC>
10.068866388518531

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
171.66499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanamido)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.834   0.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.682   0.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.873  -1.176   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.365  -2.082   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.741   0.499   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.686   1.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.321  -0.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.464  -3.549   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.418  -4.024   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.866  -4.547   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.241  -5.017   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.512  -6.533   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.334  -7.526   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.886  -7.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.615  -5.486   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.792  -4.494   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10   12                                                       
CONECT   12   11   10   13   27                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   25                                             
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   15   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   12   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   10   31                                                  
CONECT   31   30    7   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   23   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-[14-(Benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadec-9-en-6-yl]-2-methylpropanimidate	Generator
N-[14-(Benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidate	Generator

Chemical Formula

C₃₇H₅₄N₂O₄

Average Mass

590.8490 Da

Monoisotopic Mass

590.40836 Da

IUPAC Name

15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanamido)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-14-yl benzoate

Traditional Name

15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanamido)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-14-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)NC1CCC23CC22CCC4(C)C(C(C)N(C)C)C(CC4(C)C2C=CC3C1(C)CO)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)

InChI Key

UNALXIWYSATRFG-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
Buxus microphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
22-azasteroid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
Azasteroid
Benzoate ester
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.38	ALOGPS
logP	5.39	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.66 m³·mol⁻¹	ChemAxon
Polarizability	70.11 Å³	ChemAxon
Number of Rings	6	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

56663777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid (NP0243804)

MOL for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

3D MOL for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

3D SDF for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

3D-SDF for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

PDB for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

3D PDB for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

SMILES for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

INCHI for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

Structure for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)

3D Structure for NP0243804 (n-[14-(benzoyloxy)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-9-en-6-yl]-2-methylpropanimidic acid)