NP-MRD: Showing NP-Card for n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid (NP0262123)

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Record Information

Version

2.0

Created at

2022-09-08 04:45:29 UTC

Updated at

2022-09-08 04:45:29 UTC

NP-MRD ID

NP0262123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid

Description

10-Deacetyl-7-epitaxol belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid is found in Taxus baccata. n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid was first documented in 1997 (PMID: 15739374). Based on a literature review very few articles have been published on 10-Deacetyl-7-epitaxol (PMID: 10647221).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206452D          

 59 65  0  0  1  0            999 V2000
    4.3488   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6777   -0.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    0.7664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5627    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    1.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6395    2.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    2.4056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7882    3.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    1.9141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2180    2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7001    2.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0868    1.6164    0.0000 C   0  0  0  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
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
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 57 59  1  0  0  0  0
M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082206452D          

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 12 56  1  0  0  0  0
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 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]1(C)C2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C([C@@H](O)C1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1

> <INCHI_KEY>
TYLVGQKNNUHXIP-BLDYGQTMSA-N

> <FORMULA>
C45H49NO13

> <MOLECULAR_WEIGHT>
811.881

> <EXACT_MASS>
811.320390642

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.78219898819282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2R)-3-{[(1S,2S,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid

> <JCHEM_LOGP>
3.917318736666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.961771947003097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.209849887513915

> <JCHEM_PKA_STRONGEST_BASIC>
2.3709478281336183

> <JCHEM_POLAR_SURFACE_AREA>
218.70999999999995

> <JCHEM_REFRACTIVITY>
209.66469999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2R)-3-{[(1S,2S,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.118  -2.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.075  -1.208   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.598  -1.434   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.509   0.224   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.466   1.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.384   0.194   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.621   1.111   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.703   2.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.527   3.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.114   4.490   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.938   6.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.877   3.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.874   5.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.611   4.503   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.957   6.004   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.040   4.214   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.259   5.542   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.005   2.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.644   2.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.305   2.842   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.591   0.504   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.259  -0.269   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.263  -1.809   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.069  -2.582   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.598  -2.576   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.930  -1.802   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.602  -4.116   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.937  -4.882   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.941  -6.422   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.609  -7.196   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.276  -7.189   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.608  -6.416   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.944  -7.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.947  -8.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.615  -9.496   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.280  -8.729   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.270  -4.889   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.274  -6.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.058  -7.202   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.394  -6.435   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.397  -4.895   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.066  -4.122   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.987  -0.231   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.421   0.516   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.913  -0.943   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.027   0.791   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.801  -0.540   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.036  -1.876   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.496  -1.881   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.810  -3.207   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.350  -3.202   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.124  -4.534   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.359  -5.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.819  -5.875   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.044  -4.543   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.053   2.043   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.820   1.799   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.346   2.012   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.762   3.017   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    8   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   56                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   57                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   21   44                                                       
CONECT   44   43   45   46   57                                             
CONECT   45   44                                                            
CONECT   46   44   47   56                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   46    5   12                                                  
CONECT   57   44   18   58   59                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
10-Deacetyl-7-epi-taxol	MeSH
10-Deacetyltaxol	MeSH

Chemical Formula

C₄₅H₄₉NO₁₃

Average Mass

811.8810 Da

Monoisotopic Mass

811.32039 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]1(C)C2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C([C@@H](O)C1=O)C2(C)C

InChI Identifier

InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1

InChI Key

TYLVGQKNNUHXIP-BLDYGQTMSA-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 baccata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
N-benzylbenzamide
Beta amino acid or derivatives
Benzoate ester
Benzamide
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Ketone
Secondary alcohol
Oxetane
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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

26401626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24791029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen YC, Chen YJ, Chen CY: Taxane diterpenoids from the seeds of Chinese yew Taxus chinensis. Phytochemistry. 1999 Dec;52(8):1565-9. doi: 10.1016/s0031-9422(99)00310-6. [PubMed:10647221 ]
Wang W: [Reversed-phase high performance liquid chromatographic (RP-HPLC) analysis of taxol and related taxanes extracted from Taxus wallichiana zucc]. Se Pu. 1997 May;15(3):254-6. [PubMed:15739374 ]
LOTUS database [Link]

Showing NP-Card for n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid (NP0262123)

MOL for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

3D MOL for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

3D SDF for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

3D-SDF for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

PDB for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

3D PDB for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

SMILES for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

INCHI for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

Structure for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)

3D Structure for NP0262123 (n-[(1s,2r)-3-{[(1s,2s,4s,7r,9r,10s,12r,15s)-4-(acetyloxy)-2-(benzoyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid)