NP-MRD: Showing NP-Card for (1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate (NP0281502)

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Record Information

Version

2.0

Created at

2022-09-09 07:53:43 UTC

Updated at

2022-09-09 07:53:43 UTC

NP-MRD ID

NP0281502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate

Description

(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]Pentadecan]-11'-en-7'-yl 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. (1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate is found in Taxus mairei. Based on a literature review very few articles have been published on (1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]Pentadecan]-11'-en-7'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209532D          

 46 49  0  0  1  0            999 V2000
   -0.0677   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5290   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6134   -0.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5846   -0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4423   -1.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3533    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2580    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    0.6867    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
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  9 11  2  0  0  0  0
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  7 44  1  0  0  0  0
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 44 46  1  0  0  0  0
M  END

     RDKit          3D

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 43 84  1  0
 45 85  1  0
 45 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 46 90  1  0
M  END


  Mrv1652309092209532D          

 46 49  0  0  1  0            999 V2000
   -0.0677   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -2.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5290   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6134   -0.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    0.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5846   -0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.8179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3621    1.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2606    2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    2.1907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7587    2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    4.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    3.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    1.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7399    0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9246   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    2.0373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7154    2.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    4.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    1.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3055    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    2.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    0.6867    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  1  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32-/m0/s1

> <INCHI_KEY>
YUGIEMWECOIFRK-MMRPERJDSA-N

> <FORMULA>
C32H44O14

> <MOLECULAR_WEIGHT>
652.69

> <EXACT_MASS>
652.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.17916738185251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-1'-yl acetate

> <JCHEM_LOGP>
-0.45543465133333294

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.821426642196098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.314307986703427

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
152.82420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-1'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.126  -3.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.547  -3.176   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.772  -4.110   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.744  -1.649   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.520  -0.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.987  -1.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.333  -0.299   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.012  -1.681   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.154  -2.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.832  -4.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.617  -2.856   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.899   0.182   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.824  -1.049   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.221  -2.466   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.146  -3.697   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.692  -2.652   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.779   1.527   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.409   3.022   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.220   4.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.519   4.089   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.150   5.584   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.260   6.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.890   8.147   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.739   6.224   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.999   3.662   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.368   2.167   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.848   1.739   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.258   1.099   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.326  -0.011   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.831  -0.380   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.043   3.803   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.202   5.335   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.955   6.239   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.549   5.611   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.115   7.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.513   3.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.570   4.528   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.956   4.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.539   2.895   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.898   5.538   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.636   1.927   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.637   0.880   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.052   1.486   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.561   0.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.348   2.196   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.046   1.282   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   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12   44                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   28                                                  
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   17   29   30                                             
CONECT   29   28   30                                                       
CONECT   30   29   28                                                       
CONECT   31   18   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   44                                                  
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
CONECT   44   41    7   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2R,2's,3'r,5's,7's,8's,9'r,10'r,13's)-1',2',9',10',13'-Pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0,]pentadecan]-11'-en-7'-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₄

Average Mass

652.6900 Da

Monoisotopic Mass

652.27311 Da

IUPAC Name

(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-1'-yl acetate

Traditional Name

(1'R,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-1'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C

InChI Identifier

InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32-/m0/s1

InChI Key

YUGIEMWECOIFRK-MMRPERJDSA-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

Hexacarboxylic acid or derivatives
Taxane diterpenoid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.46	ChemAxon
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	152.82 m³·mol⁻¹	ChemAxon
Polarizability	65.18 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

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

163018023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate (NP0281502)

MOL for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

3D MOL for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

3D SDF for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

3D-SDF for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

PDB for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

3D PDB for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

SMILES for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

INCHI for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

Structure for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)

3D Structure for NP0281502 ((1'r,2r,2's,3'r,5's,7's,8's,9'r,10'r,13's)-2',7',9',10',13'-pentakis(acetyloxy)-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0³,⁸]pentadecan]-11'-en-1'-yl acetate)