NP-MRD: Showing NP-Card for (+)-Taxezopidine C (NP0079335)

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Record Information

Version

2.0

Created at

2022-04-29 00:22:03 UTC

Updated at

2022-04-29 00:22:03 UTC

NP-MRD ID

NP0079335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Taxezopidine C

Description

Taxezopidine C belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. (+)-Taxezopidine C is found in Taxus cuspidata . Taxezopidine C is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308102022462D          

 60 62  0  0  1  0            999 V2000
    7.1441    0.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5174    0.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    2.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    2.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    0.4186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1127    0.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3781    1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    1.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    2.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5746   -0.4708    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
  3  2  1  1  0  0  0
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  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652308102022462D          

 60 62  0  0  1  0            999 V2000
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    3.9877   -1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9077   -0.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -1.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -2.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388   -2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -3.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -2.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.3924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7327   -1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -0.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -1.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -0.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    0.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8907   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882   -0.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7135   -0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -1.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -1.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 23 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 22 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])[C@]([H])(O[H])[C@]3([H])C([H])([H])C(=O)C(=C([C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-10-14(24)7-8-22(6)17(10)18(26)13-9-15(25)11(2)16(21(13,4)5)19(27)20(22)28-12(3)23/h13-14,17-20,24,26-27H,1,7-9H2,2-6H3/t13-,14-,17-,18+,19+,20-,22+/m0/s1

> <INCHI_KEY>
DFVNOLZALKWQCQ-MGMIPAKDSA-N

> <FORMULA>
C22H32O6

> <MOLECULAR_WEIGHT>
392.492

> <EXACT_MASS>
392.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19657411872251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,5S,8R,9R,10R)-2,5,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-9-yl acetate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.9375610079999994

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.335578124797436

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435130781660082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.964988086945448

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
103.7566

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5S,8R,9R,10R)-2,5,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-20         0                                  
HETATM    1  H   UNK     0      13.336   1.760   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      11.883   2.272   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.714   1.271   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      12.166   0.758   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       9.261   1.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.979   3.297   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.149   4.298   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0       7.527   3.809   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       8.091   0.781   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       9.544   0.269   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       6.748   1.645   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       8.172   2.230   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       7.085   3.148   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       5.670   3.754   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.132   1.435   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       5.172   2.974   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       3.541   1.727   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       3.779   3.248   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.483   2.846   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       2.424   0.613   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.923   0.959   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.939  -0.879   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.497  -1.313   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.857  -2.211   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       6.882  -3.361   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       5.502  -3.710   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       4.421  -4.806   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       7.444  -2.024   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       7.294  -0.491   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0       8.225  -3.351   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.765  -3.338   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.524  -1.998   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.546  -4.665   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       9.219  -5.446   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      11.328  -5.992   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      11.873  -3.884   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       8.374  -0.732   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.834  -2.202   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      10.225  -1.540   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.467  -2.910   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.987  -3.734   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0       9.826  -1.245   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      11.365  -1.191   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.338   0.208   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      10.996  -0.243   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      12.298  -1.066   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.532  -0.132   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       4.936   0.033   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.194  -0.855   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       7.232   0.283   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.631  -2.331   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.698  -1.186   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0       6.456   0.278   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       7.978   0.512   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.019  -1.155   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.731  -0.585   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0       1.884  -2.000   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       0.762  -0.945   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.829  -3.122   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.005  -3.056   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   45                                             
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11   37                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   17   48                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   57                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25   26   28                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29   30   37                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   28    9   38   42                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   37   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42    3   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   23   15   49   53                                             
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   48   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53                                                            
CONECT   57   22   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₆

Average Mass

392.4920 Da

Monoisotopic Mass

392.21989 Da

IUPAC Name

(1R,2R,3R,5S,8R,9R,10R)-2,5,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-9-yl acetate

Traditional Name

(1R,2R,3R,5S,8R,9R,10R)-2,5,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxotricyclo[9.3.1.0^{3,8}]pentadec-11-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])[C@]([H])(O[H])[C@]3([H])C([H])([H])C(=O)C(=C([C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H32O6/c1-10-14(24)7-8-22(6)17(10)18(26)13-9-15(25)11(2)16(21(13,4)5)19(27)20(22)28-12(3)23/h13-14,17-20,24,26-27H,1,7-9H2,2-6H3/t13-,14-,17-,18+,19+,20-,22+/m0/s1

InChI Key

DFVNOLZALKWQCQ-MGMIPAKDSA-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
Cyclohexenone
Cyclic alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	1.07	ALOGPS
logP	0.94	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.76 m³·mol⁻¹	ChemAxon
Polarizability	41.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8723936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10548545

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Taxezopidine C (NP0079335)

MOL for NP0079335 ((+)-Taxezopidine C)

3D MOL for NP0079335 ((+)-Taxezopidine C)

3D SDF for NP0079335 ((+)-Taxezopidine C)

3D-SDF for NP0079335 ((+)-Taxezopidine C)

PDB for NP0079335 ((+)-Taxezopidine C)

3D PDB for NP0079335 ((+)-Taxezopidine C)

SMILES for NP0079335 ((+)-Taxezopidine C)

INCHI for NP0079335 ((+)-Taxezopidine C)

Structure for NP0079335 ((+)-Taxezopidine C)

3D Structure for NP0079335 ((+)-Taxezopidine C)