NP-MRD: Showing NP-Card for n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid (NP0270287)

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Record Information

Version

2.0

Created at

2022-09-08 16:05:57 UTC

Updated at

2022-09-08 16:05:57 UTC

NP-MRD ID

NP0270287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid

Description

N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzene-1-carboximidic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid is found in Buxus microphylla. N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzene-1-carboximidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515072D          

 43 48  0  0  0  0            999 V2000
    1.7380    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2484   -1.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
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 42 43  1  0  0  0  0
M  END

     RDKit          3D

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 32 85  1  0
 33 86  1  6
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
M  END


  Mrv1533004231515072D          

 43 48  0  0  0  0            999 V2000
    1.7380    2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.2123    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
   -0.4468    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    2.6190    0.0000 O   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
    6.5072   -1.3437    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 22 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)NC1CCC23CC22CCC4(C)C(C(C)N(C)C)C(O)CC4(C)C2CCC3C1(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N2O6/c1-20(37(5)6)28-22(39)17-33(4)26-10-9-25-31(2,19-38)27(11-12-34(25)18-35(26,34)14-13-32(28,33)3)36-30(41)21-15-23(42-7)29(40)24(16-21)43-8/h15-16,20,22,25-28,38-40H,9-14,17-19H2,1-8H3,(H,36,41)

> <INCHI_KEY>
DLMNMDWSPBXDSA-UHFFFAOYSA-N

> <FORMULA>
C35H54N2O6

> <MOLECULAR_WEIGHT>
598.825

> <EXACT_MASS>
598.398187467

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.74453745097237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
2.048753379139146

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.565153618043663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.375559445921464

> <JCHEM_PKA_STRONGEST_BASIC>
9.788003640851503

> <JCHEM_POLAR_SURFACE_AREA>
111.49

> <JCHEM_REFRACTIVITY>
167.1028

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       3.244   3.982   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.721   2.534   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.205   2.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.682   0.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.834   0.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.304   3.169   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.296   4.347   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.773   5.795   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.212   3.440   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.736   4.889   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.873  -1.176   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.365  -2.082   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.741   0.499   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.686   1.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.321  -0.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.464  -3.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   39                                             
CONECT   19   18   20                                                       
CONECT   20   19   18   21   36                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   34                                             
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   23   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   20   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   18   40                                                  
CONECT   40   39   15   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzene-1-carboximidate	Generator
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzene-1-carboximidate	Generator

Chemical Formula

C₃₅H₅₄N₂O₆

Average Mass

598.8250 Da

Monoisotopic Mass

598.39819 Da

IUPAC Name

N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzamide

Traditional Name

N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzamide

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)NC1CCC23CC22CCC4(C)C(C(C)N(C)C)C(O)CC4(C)C2CCC3C1(C)CO

InChI Identifier

InChI=1S/C35H54N2O6/c1-20(37(5)6)28-22(39)17-33(4)26-10-9-25-31(2,19-38)27(11-12-34(25)18-35(26,34)14-13-32(28,33)3)36-30(41)21-15-23(42-7)29(40)24(16-21)43-8/h15-16,20,22,25-28,38-40H,9-14,17-19H2,1-8H3,(H,36,41)

InChI Key

DLMNMDWSPBXDSA-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
Hydroxysteroid
16-hydroxysteroid
Azasteroid
Steroid
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Alkaloid or derivatives
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Ether
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen 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	4.12	ALOGPS
logP	2.05	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.1 m³·mol⁻¹	ChemAxon
Polarizability	69.74 Å³	ChemAxon
Number of Rings	6	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

13969566

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid (NP0270287)

MOL for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

3D MOL for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

3D SDF for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

3D-SDF for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

PDB for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

3D PDB for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

SMILES for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

INCHI for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

Structure for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)

3D Structure for NP0270287 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}-4-hydroxy-3,5-dimethoxybenzenecarboximidic acid)