NP-MRD: Showing NP-Card for (1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0290177)

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Record Information

Version

2.0

Created at

2022-09-09 20:44:31 UTC

Updated at

2022-09-09 20:44:32 UTC

NP-MRD ID

NP0290177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL432597 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,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 wallichiana. Based on a literature review very few articles have been published on CHEMBL432597.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222442D          

 51 54  0  0  1  0            999 V2000
    4.8045   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.9494   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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 33 34  2  0
 34 35  1  0
 33 49  1  0
 49 50  1  0
 49 51  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 34 36  1  0
 14  9  1  0
 49 42  1  0
 21 48  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 36 82  1  6
 41 86  1  0
 41 87  1  0
 42 88  1  6
 43 89  1  6
 46 90  1  0
 46 91  1  0
 46 92  1  0
 48 93  1  1
  1 52  1  0
  1 53  1  0
  3 54  1  1
 15 62  1  0
 15 63  1  0
 16 64  1  1
 19 65  1  0
 19 66  1  0
 19 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  1
 31 76  1  0
 31 77  1  0
 31 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 50 94  1  0
 50 95  1  0
 50 96  1  0
 51 97  1  0
 51 98  1  0
 51 99  1  0
  7 55  1  0
  8 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
M  END


  Mrv1652309092222442D          

 51 54  0  0  1  0            999 V2000
    4.8045   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    0.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3634   -0.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428   -0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9494   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382   -2.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    1.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4270    2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    2.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    2.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7373    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.8991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4116    2.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    4.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9587    2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    3.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4927    0.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576   -0.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.0529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6109   -0.0645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7929   -0.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6447    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.2763    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  6  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  1  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  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  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
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48  2  1  1  0  0  0
 21 48  1  0  0  0  0
 42 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)[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/C39H48O12/c1-20-29(46-22(3)40)18-28-35(48-24(5)42)34-21(2)30(51-32(45)17-16-27-14-12-11-13-15-27)19-31(47-23(4)41)39(34,10)37(50-26(7)44)36(49-25(6)43)33(20)38(28,8)9/h11-17,28-31,34-37H,2,18-19H2,1,3-10H3/b17-16+/t28-,29-,30-,31-,34-,35+,36+,37-,39+/m0/s1

> <INCHI_KEY>
LNTSYHPESCVWKP-LKXFKGTJSA-N

> <FORMULA>
C39H48O12

> <MOLECULAR_WEIGHT>
708.801

> <EXACT_MASS>
708.314576986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17195787908008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentakis(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>
3.868820588666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.195825070263116

> <JCHEM_POLAR_SURFACE_AREA>
157.8

> <JCHEM_REFRACTIVITY>
182.22450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentakis(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                                 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       8.968  -1.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.259  -0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.714   0.263   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.878  -0.745   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.333  -0.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.624   1.272   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.498  -1.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.953  -0.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.117  -1.751   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.572  -1.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.737  -2.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.446  -3.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.991  -4.271   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.827  -3.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.004   1.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.840   2.783   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.130   4.296   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.585   4.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.876   6.313   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.750   3.792   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.385   2.279   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.843   3.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.456   3.545   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.235   4.873   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.474   6.212   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.934   6.223   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.253   7.541   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.870   3.741   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.523   5.241   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.050   5.690   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.924   4.639   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.702   7.191   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.505   2.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.945   2.424   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.896   3.551   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.422   0.935   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.920   0.597   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.462  -0.873   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.506  -2.005   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.041  -1.212   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.533  -0.185   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.125   0.099   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.740  -0.120   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.080  -1.623   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.949  -2.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.289  -4.170   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.478  -2.211   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.094   0.766   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.937   1.502   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.456   1.248   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.200   2.382   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
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   48                                             
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   49                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    2   21                                                  
CONECT   49   42   33   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₈O₁₂

Average Mass

708.8010 Da

Monoisotopic Mass

708.31458 Da

IUPAC Name

(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentakis(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,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentakis(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]2[C@@H](OC(C)=O)[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/C39H48O12/c1-20-29(46-22(3)40)18-28-35(48-24(5)42)34-21(2)30(51-32(45)17-16-27-14-12-11-13-15-27)19-31(47-23(4)41)39(34,10)37(50-26(7)44)36(49-25(6)43)33(20)38(28,8)9/h11-17,28-31,34-37H,2,18-19H2,1,3-10H3/b17-16+/t28-,29-,30-,31-,34-,35+,36+,37-,39+/m0/s1

InChI Key

LNTSYHPESCVWKP-LKXFKGTJSA-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 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

Hexacarboxylic acid or derivatives
Taxane diterpenoid
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
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
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	3.87	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	157.8 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	182.22 m³·mol⁻¹	ChemAxon
Polarizability	74.17 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

23182750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14192853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate (NP0290177)

MOL for NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(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 NP0290177 ((1r,2r,3r,5s,7s,8s,9r,10r,13s)-2,7,9,10,13-pentakis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0³,⁸]pentadec-11-en-5-yl (2e)-3-phenylprop-2-enoate)