NP-MRD: Showing NP-Card for [(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate (NP0304810)

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Record Information

Version

2.0

Created at

2022-09-10 20:10:18 UTC

Updated at

2022-09-10 20:10:18 UTC

NP-MRD ID

NP0304810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate

Description

[(1R,2R,3R,4S,5S,6R,8R,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-5-yl]methyl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. [(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate is found in Taxus wallichiana. Based on a literature review very few articles have been published on [(1R,2R,3R,4S,5S,6R,8R,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-5-yl]methyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222102D          

 62 67  0  0  1  0            999 V2000
    4.0480    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3767    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5879    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7071    0.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
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 24 62  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
    1.7805   -0.9233    3.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102222102D          

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M  END
> <DATABASE_ID>
NP0304810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@H](CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(COC(=O)C3=CC=CC=C3)[C@H]([C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H55NO15/c1-25-34(62-37(53)21-33(47(8)9)30-16-12-10-13-17-30)22-36(58-26(2)48)45(24-56-42(54)31-18-14-11-15-19-31)38(25)39(59-27(3)49)32-20-35(52)44(7)46(55,43(32,6)23-57-44)41(61-29(5)51)40(45)60-28(4)50/h10-19,32-34,36,38-41,55H,1,20-24H2,2-9H3/t32-,33+,34+,36+,38-,39+,40+,41+,43-,44+,45-,46-/m0/s1

> <INCHI_KEY>
OTDMUTOTRRFOKJ-KCNFETJBSA-N

> <FORMULA>
C46H55NO15

> <MOLECULAR_WEIGHT>
861.938

> <EXACT_MASS>
861.357170075

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.9605223844331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3R,4S,5S,6R,8R,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

> <JCHEM_LOGP>
2.9270765220000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.251707403830924

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150078075057916

> <JCHEM_PKA_STRONGEST_BASIC>
8.703083518451683

> <JCHEM_POLAR_SURFACE_AREA>
207.56999999999996

> <JCHEM_REFRACTIVITY>
216.19480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4S,5S,6R,8R,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.556   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.162   1.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.572   1.061   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.907   1.968   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.231   3.502   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.963   4.405   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.903   4.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.639   6.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.192   6.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.741   7.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.261   8.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.233   6.876   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.685   5.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.164   5.193   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.641   7.872   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.071   8.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.719   9.459   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.739  -0.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.496  -1.380   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.953  -2.616   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.527  -3.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.997  -5.559   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.577  -2.820   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.087  -0.759   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.864  -2.332   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.221  -4.057   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.448  -5.306   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.137  -6.873   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.678  -3.998   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.873  -2.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.294  -1.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.519  -2.809   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.323  -4.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.903  -4.931   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.251  -2.033   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.822  -3.839   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.487  -5.537   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.205  -7.006   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.193  -6.395   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.707  -2.074   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.658  -3.901   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.154  -5.644   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.772  -7.415   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.554  -6.169   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.550  -0.649   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.080   0.186   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.730  -1.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.136  -1.413   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.720   0.148   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.609   1.393   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.092   0.866   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.384   2.416   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.077   0.268   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.708  -1.746   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.283  -2.340   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.878  -3.165   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.471   1.445   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.634   3.009   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.137   4.634   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.832   6.179   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.586   4.264   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.920   0.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   35   62                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   24   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   47   51                                             
CONECT   46   45                                                            
CONECT   47   45   48   49   55                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   45   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   47   56                                                  
CONECT   56   55                                                            
CONECT   57   53   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57    2   24                                                  
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,3R,4S,5S,6R,8R,10R,11R,12R,15S)-3,4,6,11-Tetrakis(acetyloxy)-8-{[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0,.0,]heptadecan-5-yl]methyl benzoic acid	Generator

Chemical Formula

C₄₆H₅₅NO₁₅

Average Mass

861.9380 Da

Monoisotopic Mass

861.35717 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN(C)[C@H](CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(COC(=O)C3=CC=CC=C3)[C@H]([C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C46H55NO15/c1-25-34(62-37(53)21-33(47(8)9)30-16-12-10-13-17-30)22-36(58-26(2)48)45(24-56-42(54)31-18-14-11-15-19-31)38(25)39(59-27(3)49)32-20-35(52)44(7)46(55,43(32,6)23-57-44)41(61-29(5)51)40(45)60-28(4)50/h10-19,32-34,36,38-41,55H,1,20-24H2,2-9H3/t32-,33+,34+,36+,38-,39+,40+,41+,43-,44+,45-,46-/m0/s1

InChI Key

OTDMUTOTRRFOKJ-KCNFETJBSA-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
Taxus wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Aralkylamine
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Amino acid or derivatives
Ketone
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Ether
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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

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

163189096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate (NP0304810)

MOL for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D MOL for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D SDF for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D-SDF for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

PDB for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D PDB for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

SMILES for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

INCHI for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

Structure for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D Structure for NP0304810 ([(1r,2r,3r,4s,5s,6r,8r,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-8-{[(3r)-3-(dimethylamino)-3-phenylpropanoyl]oxy}-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)