NP-MRD: Showing NP-Card for (+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene (NP0080981)

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Record Information

Version

2.0

Created at

2022-04-29 01:58:21 UTC

Updated at

2022-04-29 01:58:21 UTC

NP-MRD ID

NP0080981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene

Description

2Alpha,9alpha,10beta,13alpha-Tetraacetoxy-20-cinnamoyloxytaxa-4,11-diene 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. (+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene is found in Taxus canadensis. Based on a literature review very few articles have been published on 2alpha,9alpha,10beta,13alpha-Tetraacetoxy-20-cinnamoyloxytaxa-4,11-diene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203582D          

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M  END

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M  END


  Mrv1652304292203582D          

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    4.6519    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    2.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1640    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4169    2.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    3.2214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7263    2.7586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5750    1.9476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0733    1.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9232    1.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1136    0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5040    0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    0.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861   -0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    4.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    5.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    5.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    5.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    6.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    7.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    4.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    4.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    5.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    4.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664    2.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    2.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 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
 10 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 11 38  1  1  0  0  0
  9 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  3 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  2 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3C(COC(=O)\C=C\C4=CC=CC=C4)=CCC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O10/c1-21-29(44-22(2)38)19-28-33(45-23(3)39)32-27(20-43-30(42)17-16-26-13-10-9-11-14-26)15-12-18-37(32,8)35(47-25(5)41)34(46-24(4)40)31(21)36(28,6)7/h9-11,13-17,28-29,32-35H,12,18-20H2,1-8H3/b17-16+/t28-,29-,32-,33+,34+,35-,37+/m0/s1

> <INCHI_KEY>
CCHLPDSWJHJSRB-LAGURDHDSA-N

> <FORMULA>
C37H46O10

> <MOLECULAR_WEIGHT>
650.765

> <EXACT_MASS>
650.309097681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.71876504750422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3R,8R,9R,10R,13S)-2,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-dien-4-yl]methyl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.623406491333332

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.266977045768098

> <JCHEM_POLAR_SURFACE_AREA>
131.50000000000003

> <JCHEM_REFRACTIVITY>
172.93280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,8R,9R,10R,13S)-2,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-dien-4-yl]methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.684   3.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.241   3.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.757   4.980   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.640   6.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.049   5.803   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.245   4.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.725   4.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.986   3.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.433   6.013   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.089   5.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.807   3.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.737   2.344   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.323   2.157   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.679   0.658   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.154   0.217   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.274   1.274   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.510  -1.282   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.956   1.017   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.714  -0.323   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.254  -0.336   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.933  -1.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.354   3.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.185   4.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.467   5.639   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.919   6.151   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.202   7.665   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.032   8.666   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.314  10.180   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.767  10.693   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.144  11.182   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.692  10.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.478  11.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.930  11.159   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.100  12.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.817  13.674   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.365  14.186   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.195  13.185   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.346   2.166   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.095   7.516   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.228   8.559   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.891  10.062   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.698   8.100   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.257   5.327   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.308   4.201   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.808   4.547   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.857   2.728   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.297   2.368   0.000  0.00  0.00           C+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3   47                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   39                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   22   38                                             
CONECT   12   11   13   18                                                  
CONECT   13   12    1   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   10   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   11                                                            
CONECT   39    9   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    3   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    2                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
2a,9a,10b,13a-Tetraacetoxy-20-cinnamoyloxytaxa-4,11-diene	Generator
2Α,9α,10β,13α-tetraacetoxy-20-cinnamoyloxytaxa-4,11-diene	Generator

Chemical Formula

C₃₇H₄₆O₁₀

Average Mass

650.7650 Da

Monoisotopic Mass

650.30910 Da

IUPAC Name

[(1R,2R,3R,8R,9R,10R,13S)-2,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-dien-4-yl]methyl (2E)-3-phenylprop-2-enoate

Traditional Name

[(1R,2R,3R,8R,9R,10R,13S)-2,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-dien-4-yl]methyl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[C@@H]3C(COC(=O)\C=C\C4=CC=CC=C4)=CCC[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C

InChI Identifier

InChI=1S/C37H46O10/c1-21-29(44-22(2)38)19-28-33(45-23(3)39)32-27(20-43-30(42)17-16-26-13-10-9-11-14-26)15-12-18-37(32,8)35(47-25(5)41)34(46-24(4)40)31(21)36(28,6)7/h9-11,13-17,28-29,32-35H,12,18-20H2,1-8H3/b17-16+/t28-,29-,32-,33+,34+,35-,37+/m0/s1

InChI Key

CCHLPDSWJHJSRB-LAGURDHDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 canadensis	Plant	KNApSAcK

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
Pentacarboxylic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.1	ALOGPS
logP	4.62	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.5 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	172.93 m³·mol⁻¹	ChemAxon
Polarizability	68.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

10242605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21606565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene (NP0080981)

MOL for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

3D MOL for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

3D SDF for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

3D-SDF for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

PDB for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

3D PDB for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

SMILES for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

INCHI for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

Structure for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)

3D Structure for NP0080981 ((+)-2,9,10,13-Tetraacetoxy-20-cinnamoyloxy-taxa-4(5),11(12)-diene)