NP-MRD: Showing NP-Card for [2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate (NP0165618)

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Record Information

Version

2.0

Created at

2022-09-03 00:48:54 UTC

Updated at

2022-09-03 00:48:54 UTC

NP-MRD ID

NP0165618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

Description

[2,7,9,10,13-Pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]Pentadeca-3,8,11-trien-4-yl]methyl acetate 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. [2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate is found in Taxus mairei. [2,7,9,10,13-Pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]Pentadeca-3,8,11-trien-4-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251512362D          

 46 47  0  0  0  0            999 V2000
    4.7289   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004251512362D          

 46 47  0  0  0  0            999 V2000
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    3.4914   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    1.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 21 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1=CC(OC(C)=O)C2CC(OC(C)=O)C(C)=C(C(OC(C)=O)C(OC(C)=O)=C(C)C(CC1O)OC(C)=O)C2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-15-26(42-18(4)35)11-24-28(44-20(6)37)10-23(13-41-17(3)34)25(40)12-27(43-19(5)36)16(2)30(45-21(7)38)31(46-22(8)39)29(15)32(24,9)14-33/h10,24-28,31,33,40H,11-14H2,1-9H3

> <INCHI_KEY>
JNAKVYPKCFIWHI-UHFFFAOYSA-N

> <FORMULA>
C32H44O14

> <MOLECULAR_WEIGHT>
652.69

> <EXACT_MASS>
652.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.22194679578001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
-1.0314918440000018

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.146605504464851

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.348219986693323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7766901412823444

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
159.71450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       8.827  -2.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287  -2.255   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.517  -3.588   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.517  -0.921   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.287   0.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517   1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   0.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   0.413   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.437  -0.921   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.207  -2.255   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.747  -2.255   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.437  -3.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.437   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.127   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.413   3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.183   1.746   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.413   0.413   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.723   1.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.437   4.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.207   5.747   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.437   7.081   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.669   8.877   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.437   9.748   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.209   7.953   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.747   5.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.517   4.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.747   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.057   4.414   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.827   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.057   1.746   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.827   0.413   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.827   5.747   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.367   5.747   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.137   7.081   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.137   4.414   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.517   7.081   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.747   8.415   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.207   8.415   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.517   9.748   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.567   3.803   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.567   2.357   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.873   3.173   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.127   5.747   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                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   46                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   38                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31    6   33                                                  
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   21   13   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   20                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Value	Source
[2,7,9,10,13-Pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₄

Average Mass

652.6900 Da

Monoisotopic Mass

652.27311 Da

IUPAC Name

[2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

Traditional Name

[2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1=CC(OC(C)=O)C2CC(OC(C)=O)C(C)=C(C(OC(C)=O)C(OC(C)=O)=C(C)C(CC1O)OC(C)=O)C2(C)CO

InChI Identifier

InChI=1S/C32H44O14/c1-15-26(42-18(4)35)11-24-28(44-20(6)37)10-23(13-41-17(3)34)25(40)12-27(43-19(5)36)16(2)30(45-21(7)38)31(46-22(8)39)29(15)32(24,9)14-33/h10,24-28,31,33,40H,11-14H2,1-9H3

InChI Key

JNAKVYPKCFIWHI-UHFFFAOYSA-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 mairei	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

3,8-seco-taxane diterpenoid
Hexacarboxylic acid or derivatives
Enol ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.35	ALOGPS
logP	-1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	198.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	159.71 m³·mol⁻¹	ChemAxon
Polarizability	65.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for [2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate (NP0165618)

MOL for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D MOL for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D SDF for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D-SDF for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

PDB for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D PDB for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

SMILES for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

INCHI for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

Structure for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)

3D Structure for NP0165618 ([2,7,9,10,13-pentakis(acetyloxy)-5-hydroxy-15-(hydroxymethyl)-8,12,15-trimethylbicyclo[9.3.1]pentadeca-3,8,11-trien-4-yl]methyl acetate)