NP-MRD: Showing NP-Card for (1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0178120)

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Record Information

Version

2.0

Created at

2022-09-03 16:03:33 UTC

Updated at

2022-09-03 16:03:33 UTC

NP-MRD ID

NP0178120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate

Description

2-Deacetoxytaxinine J 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. (1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate is found in Taxus cuspidata and Taxus wallichiana. (1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate was first documented in 2005 (PMID: 16245904). Based on a literature review a small amount of articles have been published on 2-Deacetoxytaxinine J (PMID: 17144468) (PMID: 19446930) (PMID: 17254787).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218032D          

 47 50  0  0  1  0            999 V2000
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3634    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349    3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8303   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3216    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6930    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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
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 34 45  1  0  0  0  0
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M  END

     RDKit          3D

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 35 80  1  1
 38 81  1  0
 38 82  1  0
 38 83  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
M  END


  Mrv1652309032218032D          

 47 50  0  0  1  0            999 V2000
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3634    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349    3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4270   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -2.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    0.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7373   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.9512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6109    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    1.3088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8928    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.8606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4927    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    2.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9587   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -1.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -0.5374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4116   -1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6930    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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23  2  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 34 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2C[C@@H]3C(=C)[C@H](C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1

> <INCHI_KEY>
MIJTXBNFQDJTPL-PXORYUGNSA-N

> <FORMULA>
C37H46O10

> <MOLECULAR_WEIGHT>
650.765

> <EXACT_MASS>
650.309097681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.64141151736712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
4.658506245333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.269126887520166

> <JCHEM_POLAR_SURFACE_AREA>
131.50000000000003

> <JCHEM_REFRACTIVITY>
171.55750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.968   4.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.259   2.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.714   2.279   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.878   3.286   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.333   2.782   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.624   1.269   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.498   3.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.207   5.302   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.372   6.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.081   7.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.246   8.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.701   8.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.991   6.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.827   5.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.004   0.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.840  -0.241   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.130  -1.754   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.585  -2.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.750  -1.251   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.876  -3.771   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.385   0.263   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.843  -1.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.094   1.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.740   2.662   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.125   2.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.533   2.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.422   1.606   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.920   1.945   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.462   3.415   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.041   3.754   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.506   4.547   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.945   0.118   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.896  -1.009   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.505  -0.309   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.870  -1.199   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.523  -2.699   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.050  -3.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.702  -4.649   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.924  -2.098   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.456  -1.003   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.235  -2.332   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.474  -3.671   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.253  -4.999   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.934  -3.681   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.937   1.040   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.200   0.159   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.456   1.294   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   23   40                                             
CONECT   22   21                                                            
CONECT   23   21    2   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   45                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   21   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   34   25   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆O₁₀

Average Mass

650.7650 Da

Monoisotopic Mass

650.30910 Da

IUPAC Name

(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H]2C[C@@H]3C(=C)[C@H](C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1

InChI Key

MIJTXBNFQDJTPL-PXORYUGNSA-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 cuspidata	LOTUS Database	35616633
Taxus wallichiana	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

Taxane diterpenoid
Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	4.66	ChemAxon
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	12	ChemAxon
Refractivity	171.56 m³·mol⁻¹	ChemAxon
Polarizability	69.64 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

C00036003

Chemspider ID

22914157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14192854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao CM, Huo CH, Zhao YM, Si XT, Li ZP, Shi QW: [Studies on chemical constituents in heartwood of Taxus cuspidata]. Zhongguo Zhong Yao Za Zhi. 2006 Sep;31(18):1510-3. [PubMed:17144468 ]
Li ZP, Wang CL, Gu JS, Shi QW: [Studies on chemical constituents in seeds of Taxus mairei II]. Zhongguo Zhong Yao Za Zhi. 2005 Aug;30(16):1260-3. [PubMed:16245904 ]
Reddy KP, Bid HK, Nayak VL, Chaudhary P, Chaturvedi JP, Arya KR, Konwar R, Narender T: In vitro and in vivo anticancer activity of 2-deacetoxytaxinine J and synthesis of novel taxoids and their in vitro anticancer activity. Eur J Med Chem. 2009 Oct;44(10):3947-53. doi: 10.1016/j.ejmech.2009.04.022. Epub 2009 Apr 22. [PubMed:19446930 ]
Botta M, Armaroli S, Castagnolo D, Fontana G, Pera P, Bombardelli E: Synthesis and biological evaluation of new taxoids derived from 2-deacetoxytaxinine J. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1579-83. doi: 10.1016/j.bmcl.2006.12.101. Epub 2007 Jan 8. [PubMed:17254787 ]
LOTUS database [Link]

Showing NP-Card for (1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0178120)

MOL for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0178120 ((1r,3r,5s,7s,8s,9r,10r,13s)-7,9,10,13-tetrakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)