NP-MRD: Showing NP-Card for n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid (NP0207359)

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Record Information

Version

2.0

Created at

2022-09-05 03:56:24 UTC

Updated at

2022-09-05 03:56:24 UTC

NP-MRD ID

NP0207359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid

Description

SEMPERVIRAMINOL belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid is found in Buxus papillosa. Based on a literature review very few articles have been published on SEMPERVIRAMINOL.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205562D          

 41 45  0  0  1  0            999 V2000
    3.9001    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    1.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    0.6440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4432    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.2945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4282   -1.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7094   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.9274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
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  7  6  1  1  0  0  0
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  9 10  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
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  7 21  1  0  0  0  0
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  8 23  1  0  0  0  0
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 41 24  1  6  0  0  0
  5 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052205562D          

 41 45  0  0  1  0            999 V2000
    3.9001    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7936   -0.2945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4282   -1.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8861   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7094   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.9274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6019   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -0.7040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5165   -1.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3975   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2830   -0.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9305   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1281    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   -0.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2333    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.6744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8349   -1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8514    0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    1.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.1362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  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
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 24  1  6  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]4C(C[C@H]3CC[C@]12C)=C[C@@H](O)[C@H](N=C(O)C1=CC=CC=C1)C4(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29+,30-,31-,34+,35-/m0/s1

> <INCHI_KEY>
DMWFVSJPHMUFEL-MYFPNBPASA-N

> <FORMULA>
C35H52N2O4

> <MOLECULAR_WEIGHT>
564.811

> <EXACT_MASS>
564.392708162

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5487621633988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,5R,6R,8R,9R,11R,12S,15S,16R)-9-(acetyloxy)-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadec-3-en-6-yl]benzenecarboximidic acid

> <JCHEM_LOGP>
3.9098524236217496

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.202819591974691

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.389461776265671

> <JCHEM_PKA_STRONGEST_BASIC>
10.30519097306348

> <JCHEM_POLAR_SURFACE_AREA>
82.36

> <JCHEM_REFRACTIVITY>
164.22729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,5R,6R,8R,9R,11R,12S,15S,16R)-9-(acetyloxy)-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadec-3-en-6-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.280   5.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.608   3.743   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.075   3.274   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.468   2.707   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.796   1.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.294   0.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.948  -0.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.266  -1.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.121  -3.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.658  -3.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.340  -1.731   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.323  -2.916   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.822  -1.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.031  -2.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.809  -3.792   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      15.462  -1.699   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.670  -2.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.684  -0.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.884   0.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.439   0.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.485  -0.450   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.769   0.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.761  -2.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.567  -1.286   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.226  -2.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.900  -1.259   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.558  -2.016   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.915   0.281   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.589   1.064   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.605   2.604   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.279   3.388   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.946   3.361   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.962   4.901   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.303   5.657   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.629   4.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.613   3.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.272   2.577   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.257   1.038   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.279   2.227   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.258   2.207   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.582   0.254   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   21                                             
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    7   11   22                                             
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
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   28   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   24    5                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂N₂O₄

Average Mass

564.8110 Da

Monoisotopic Mass

564.39271 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H]4C(C[C@H]3CC[C@]12C)=C[C@@H](O)[C@H](N=C(O)C1=CC=CC=C1)C4(C)C)N(C)C

InChI Identifier

InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29+,30-,31-,34+,35-/m0/s1

InChI Key

DMWFVSJPHMUFEL-MYFPNBPASA-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 papillosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abeoabietane diterpenoid
Diterpenoid
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037812

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

102377070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid (NP0207359)

MOL for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D MOL for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D SDF for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D-SDF for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

PDB for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D PDB for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

SMILES for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

INCHI for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

Structure for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)

3D Structure for NP0207359 (n-[(1r,5r,6r,8r,9r,11r,12s,15s,16r)-9-(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyltetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadec-3-en-6-yl]benzenecarboximidic acid)