NP-MRD: Showing NP-Card for (-)-Taxuspinanane A (NP0077795)

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Record Information

Version

2.0

Created at

2022-04-28 22:57:13 UTC

Updated at

2022-04-28 22:57:13 UTC

NP-MRD ID

NP0077795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Taxuspinanane A

Description

(4S)-N-[(1S,2R)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylhexanimidic acid 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. (-)-Taxuspinanane A is found in Taxus cuspidata . Based on a literature review very few articles have been published on (4S)-N-[(1S,2R)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylhexanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200572D          

 62 67  0  0  1  0            999 V2000
   -0.4353    3.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5277    2.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9477    2.9730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8553    3.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    4.1226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0067    4.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    0.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    2.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8845    1.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6400    3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2596    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8307    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5439    3.2330    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  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  1  0  0  0  0
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  1 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


  Mrv1652304292200572D          

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 56 61  1  0  0  0  0
  1 62  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)CCC(=O)N[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/c1-9-25(2)20-21-34(52)48-36(29-16-12-10-13-17-29)37(53)43(56)60-31-23-47(57)41(61-42(55)30-18-14-11-15-19-30)39-45(8,32(51)22-33-46(39,24-58-33)62-28(5)50)40(54)38(59-27(4)49)35(26(31)3)44(47,6)7/h10-19,25,31-33,36-39,41,51,53,57H,9,20-24H2,1-8H3,(H,48,52)/t25-,31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1

> <INCHI_KEY>
LNTOLDCVMUNKRU-OZMDJRRRSA-N

> <FORMULA>
C47H59NO14

> <MOLECULAR_WEIGHT>
861.982

> <EXACT_MASS>
861.393555584

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.89254230931402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <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-[(4S)-4-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>
3.55

> <JCHEM_LOGP>
4.00592652

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.928999910025235

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362398523065593

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1579919127046883

> <JCHEM_POLAR_SURFACE_AREA>
221.28999999999996

> <JCHEM_REFRACTIVITY>
220.60249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-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-[(4S)-4-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-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      -0.813   6.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.985   5.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.397   4.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.636   5.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.463   7.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.052   7.696   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.879   9.226   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.550   4.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.311   3.396   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.437   3.431   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.999   1.997   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.039   0.793   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.522   1.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.044   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.651   3.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.087   2.986   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.481   3.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.424   5.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.061   6.173   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.248   5.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.304   6.230   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.723   5.223   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.023   7.429   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.451   7.714   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.102   9.214   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.801   8.758   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.039  10.096   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.499  10.106   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.817  11.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.761   6.066   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.814   2.955   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.148   3.725   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.148   5.265   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.482   2.955   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.816   3.725   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      11.149   2.955   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      12.483   3.725   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.483   5.265   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.817   2.955   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.150   3.725   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.484   2.955   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.818   3.725   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.151   2.955   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.484   1.415   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.816   5.265   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.482   6.035   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.482   7.575   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.816   8.345   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.149   7.575   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.149   6.035   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.482   1.415   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.163   2.270   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.727   2.668   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.042   1.334   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.582   1.333   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.729   0.001   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.039  -1.333   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.732  -2.666   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.272  -2.665   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.041  -1.331   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.269   0.002   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.813   8.321   0.000  0.00  0.00           C+0
CONECT    1    2    6   24   62                                             
CONECT    2    1    3   14                                                  
CONECT    3    2    4    9   10                                             
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8    3                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   53                                                  
CONECT   15   14   16   20   52                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   26                                                  
CONECT   24   23    1   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   18                                                            
CONECT   31   17   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   51                                                  
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   35   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   34                                                            
CONECT   52   15                                                            
CONECT   53   14   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62    1                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Value	Source
(4S)-N-[(1S,2R)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]-4-methylhexanimidate	Generator

Chemical Formula

C₄₇H₅₉NO₁₄

Average Mass

861.9820 Da

Monoisotopic Mass

861.39356 Da

IUPAC Name

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-[(4S)-4-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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)CCC(=O)N[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/c1-9-25(2)20-21-34(52)48-36(29-16-12-10-13-17-29)37(53)43(56)60-31-23-47(57)41(61-42(55)30-18-14-11-15-19-30)39-45(8,32(51)22-33-46(39,24-58-33)62-28(5)50)40(54)38(59-27(4)49)35(26(31)3)44(47,6)7/h10-19,25,31-33,36-39,41,51,53,57H,9,20-24H2,1-8H3,(H,48,52)/t25-,31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1

InChI Key

LNTOLDCVMUNKRU-OZMDJRRRSA-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 cuspidata	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
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxetane
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	3.55	ALOGPS
logP	4.01	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.36	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	221.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	220.6 m³·mol⁻¹	ChemAxon
Polarizability	89.89 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139206836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Taxuspinanane A (NP0077795)

MOL for NP0077795 ((-)-Taxuspinanane A)

3D MOL for NP0077795 ((-)-Taxuspinanane A)

3D SDF for NP0077795 ((-)-Taxuspinanane A)

3D-SDF for NP0077795 ((-)-Taxuspinanane A)

PDB for NP0077795 ((-)-Taxuspinanane A)

3D PDB for NP0077795 ((-)-Taxuspinanane A)

SMILES for NP0077795 ((-)-Taxuspinanane A)

INCHI for NP0077795 ((-)-Taxuspinanane A)

Structure for NP0077795 ((-)-Taxuspinanane A)

3D Structure for NP0077795 ((-)-Taxuspinanane A)