NP-MRD: Showing NP-Card for (1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate (NP0182612)

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Record Information

Version

2.0

Created at

2022-09-03 21:20:55 UTC

Updated at

2022-09-03 21:20:56 UTC

NP-MRD ID

NP0182612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate

Description

Taxchinin B 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. (1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate is found in Taxus cuspidata. (1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate was first documented in 2010 (PMID: 20170941). Based on a literature review very few articles have been published on Taxchinin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223202D          

 58 63  0  0  1  0            999 V2000
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    1.1281   -3.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3745   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -2.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4715   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0737   -0.1214    0.0000 C   0  0  0  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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 10  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 33 38  1  0  0  0  0
 27 39  1  0  0  0  0
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 21 41  1  0  0  0  0
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 15 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032223202D          

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M  END
> <DATABASE_ID>
NP0182612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@]3(C[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(C)=C3[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@]12C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32-,33+,36+,37-,38-,39-,42+,43-,44-/m0/s1

> <INCHI_KEY>
CDOYUNMEWKKPNW-VGCGTIBDSA-N

> <FORMULA>
C44H50O14

> <MOLECULAR_WEIGHT>
802.87

> <EXACT_MASS>
802.32005629

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.25263505243569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-8-yl benzoate

> <JCHEM_LOGP>
3.952484180666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.648767263339312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.952429199015384

> <JCHEM_POLAR_SURFACE_AREA>
187.25999999999996

> <JCHEM_REFRACTIVITY>
204.2625

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.112 -10.654   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.164  -9.072   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.753  -9.308   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.606  -7.564   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.106  -6.754   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.699  -6.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.539  -4.595   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.366  -3.349   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.880  -2.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.785  -3.691   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.408  -1.656   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.138  -0.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.773  -0.125   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.536   1.380   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.191  -4.318   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.289  -3.237   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.293  -1.791   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.792  -0.797   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.029  -1.541   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.875   1.035   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.818  -3.422   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.157  -1.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.891  -1.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.686  -1.773   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.904   0.201   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.814  -2.247   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.239  -2.832   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.966  -2.658   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.662  -2.819   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.786  -4.002   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.892  -1.758   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.457  -2.060   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.466  -0.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.963   0.559   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.972   1.722   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.484   1.430   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.987  -0.026   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.978  -1.189   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.123  -4.367   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.470  -5.214   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.627  -4.732   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.107  -6.181   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.610  -6.467   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.851  -7.354   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.142  -6.441   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.599  -8.764   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.132  -8.911   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.771 -10.312   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.877 -11.566   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.344 -11.419   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.705 -10.018   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.649  -6.679   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.990  -8.328   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.006  -9.649   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.666  -9.618   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.504 -11.232   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.352  -5.849   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.264  -7.531   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   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   57                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26   41                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   27   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   42                                                  
CONECT   42   41   43   52                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   42   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52    5   15   58                                             
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₀O₁₄

Average Mass

802.8700 Da

Monoisotopic Mass

802.32006 Da

IUPAC Name

(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-8-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@]3(C[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(C)=C3[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@]12C)C(C)(C)O

InChI Identifier

InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32-,33+,36+,37-,38-,39-,42+,43-,44-/m0/s1

InChI Key

CDOYUNMEWKKPNW-VGCGTIBDSA-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 cuspidata	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

Hexacarboxylic acid or derivatives
11(15->1)-abeotaxane diterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Enoate ester
Carboxylic acid ester
Oxetane
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	3.95	ChemAxon
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	187.26 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	204.26 m³·mol⁻¹	ChemAxon
Polarizability	83.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Rule of Five	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038159

Chemspider ID

8163496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9987911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim SY, Yun-Choi HS: A comparative optical aggregometry study of antiplatelet activity of taxanes from Taxus cuspidata. Thromb Res. 2010 Jun;125(6):e281-4. doi: 10.1016/j.thromres.2009.12.024. Epub 2010 Feb 18. [PubMed:20170941 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate (NP0182612)

MOL for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

3D MOL for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

3D SDF for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

3D-SDF for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

PDB for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

3D PDB for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

SMILES for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

INCHI for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

Structure for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)

3D Structure for NP0182612 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-2,9,11,16-tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-8-yl benzoate)