NP-MRD: Showing NP-Card for N-Methyltaxol C (NP0138967)

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Record Information

Version

1.0

Created at

2022-06-29 19:33:44 UTC

Updated at

2022-06-29 19:33:44 UTC

NP-MRD ID

NP0138967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Methyltaxol C

Description

N-Methyltaxol C 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-Methyltaxol C is found in Taxus baccata, Taxus cuspidata and Taxus media. Based on a literature review very few articles have been published on N-Methyltaxol C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221332D          

 62 67  0  0  1  0            999 V2000
   -8.2138    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7849    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0704    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    2.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    0.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    1.2129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2125    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4980   -0.0246    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  1  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
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 17 62  1  6  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306292221332D          

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M  END
> <DATABASE_ID>
NP0138967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)N(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1

> <INCHI_KEY>
LJTMOSWWGSCCPR-AMMYIWEDSA-N

> <FORMULA>
C47H59NO14

> <MOLECULAR_WEIGHT>
861.982

> <EXACT_MASS>
861.393555584

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.82947425878265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.942583489333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.992716056736105

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.364050313313527

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0686774479561847

> <JCHEM_POLAR_SURFACE_AREA>
212.49999999999997

> <JCHEM_REFRACTIVITY>
220.9506

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -15.332   1.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.999   2.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.665   1.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.331   2.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.998   1.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.664   2.264   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.664   3.804   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -7.330   1.494   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -7.330  -0.046   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.997   2.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.997   3.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.330   4.574   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.330   6.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.997   6.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.663   6.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.663   4.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.663   1.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.329   2.264   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.329   3.804   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.996   1.494   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.662   2.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.764   1.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.221   2.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.835   2.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.879   3.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.704   5.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.941   6.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.354   5.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.529   4.115   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.292   3.198   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.209   1.961   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.446   2.878   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335   1.992   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.900   0.559   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.423   0.333   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.943  -0.647   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.765   7.788   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.448   6.290   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.802   7.789   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.868   5.996   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.821   4.736   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.574   3.861   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.901   4.643   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.604   3.573   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.554   4.785   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.129   3.789   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.088   7.325   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.451   7.314   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.212   5.975   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.231   8.642   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.711   6.881   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.596   1.250   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.816  -0.078   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.276  -0.067   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.577  -1.417   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.117  -1.428   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.877  -2.767   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.098  -4.096   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.558  -4.085   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.797  -2.746   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.717   0.855   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.663  -0.046   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10   18   62                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   44   61                                             
CONECT   24   23   25   52                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   38   51                                             
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31   33                                             
CONECT   31   30   32                                                       
CONECT   32   31   29                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   27                                                            
CONECT   38   26   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   21   43                                                  
CONECT   43   42                                                            
CONECT   44   41   23   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   40   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   26                                                            
CONECT   52   24   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   23                                                            
CONECT   62   17                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₅₉NO₁₄

Average Mass

861.9820 Da

Monoisotopic Mass

861.39356 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)N(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1

InChI Key

LJTMOSWWGSCCPR-AMMYIWEDSA-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
Taxus cuspidata	LOTUS Database	35616633
Taxus media	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
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Fatty acid ester
Monocyclic benzene moiety
Monosaccharide
N-acyl-amine
Fatty acyl
Benzenoid
Cyclic alcohol
Tertiary carboxylic acid amide
Tertiary alcohol
Oxetane
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
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

C00041074

Chemspider ID

8435503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10260022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Methyltaxol C (NP0138967)

MOL for NP0138967 (N-Methyltaxol C)

3D MOL for NP0138967 (N-Methyltaxol C)

3D SDF for NP0138967 (N-Methyltaxol C)

3D-SDF for NP0138967 (N-Methyltaxol C)

PDB for NP0138967 (N-Methyltaxol C)

3D PDB for NP0138967 (N-Methyltaxol C)

SMILES for NP0138967 (N-Methyltaxol C)

INCHI for NP0138967 (N-Methyltaxol C)

Structure for NP0138967 (N-Methyltaxol C)

3D Structure for NP0138967 (N-Methyltaxol C)