NP-MRD: Showing NP-Card for (1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate (NP0327429)

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Record Information

Version

2.0

Created at

2022-09-12 09:59:47 UTC

Updated at

2022-09-12 09:59:47 UTC

NP-MRD ID

NP0327429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate

Description

Taxuspine Q 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. (1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on Taxuspine Q.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211592D          

 49 52  0  0  1  0            999 V2000
   -0.5376    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8259    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 49  1  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
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 25 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9 47  1  0
 47 48  1  0
 47 49  1  0
 15 16  1  6
 16 17  1  0
 16 18  1  0
 16 19  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
  9  8  1  0
 25 40  1  0
 47 15  1  0
 26 33  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
  8 57  1  1
 42 92  1  6
 45 93  1  0
 45 94  1  0
 45 95  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 35 85  1  1
 34 83  1  0
 34 84  1  0
 33 82  1  1
 31 80  1  0
 31 81  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 25 76  1  1
 20 72  1  6
 23 73  1  0
 23 74  1  0
 23 75  1  0
 14 63  1  0
 14 64  1  0
 12 61  1  1
 13 62  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 48 96  1  0
 48 97  1  0
 48 98  1  0
 49 99  1  0
 49100  1  0
 49101  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
M  END


  Mrv1652309122211592D          

 49 52  0  0  1  0            999 V2000
   -0.5376    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8259    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3629   -1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -0.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8575   -1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -2.2595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -0.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8634   -1.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989    0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7573   -0.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2474   -0.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   -0.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    0.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3196    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.4312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4631    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    2.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    0.9367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9009    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4053    2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897    3.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.6501    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  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  1  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  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
 25 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 15 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@]2(C[C@H](O)C(C)=C1C2(C)C)C(C)(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O13/c1-13-17(2)31(42)48-27-26-18(3)23(41)15-36(32(26,8)9,33(10,11)43)30(47-21(6)39)28-34(12,29(27)46-20(5)38)24(45-19(4)37)14-25-35(28,16-44-25)49-22(7)40/h13,23-25,27-30,41,43H,14-16H2,1-12H3/b17-13+/t23-,24-,25+,27+,28-,29-,30-,34+,35-,36+/m0/s1

> <INCHI_KEY>
OZIMPKBLWPXMGY-UPIPKAODSA-N

> <FORMULA>
C36H52O13

> <MOLECULAR_WEIGHT>
692.799

> <EXACT_MASS>
692.340791734

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69926906639934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-12-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
1.6678657299999968

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.942491591802149

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.3253654809997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9326966487107384

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
172.32730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-12-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.003   6.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.216   5.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.324   5.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.076   6.378   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.111   3.711   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.358   2.367   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.651   3.731   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.438   2.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.408   1.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.052   0.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.709   1.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.006  -1.314   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.677  -2.093   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.405  -2.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.835  -1.289   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.334  -2.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.832  -4.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.877  -3.244   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.881  -4.218   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.441  -1.007   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.212  -2.340   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.443  -3.674   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.214  -5.007   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.968  -5.139   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.465   0.219   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.880  -0.387   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.929  -1.597   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.501  -3.027   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.026  -3.246   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.549  -4.238   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.803  -1.619   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.036  -0.696   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.113   0.537   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.930   2.066   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.514   2.672   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.331   4.201   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.564   5.124   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.381   6.653   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.980   4.518   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.281   1.749   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.282   3.289   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.008   2.703   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.357   4.203   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.232   5.255   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.759   4.807   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.581   6.755   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.229  -0.009   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.753   0.211   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.165   1.213   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20   47                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   15   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   40                                                  
CONECT   26   25   27   31   33                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   25   41   42                                             
CONECT   41   40                                                            
CONECT   42   40    8   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   15    9   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₃

Average Mass

692.7990 Da

Monoisotopic Mass

692.34079 Da

IUPAC Name

(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-12-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@]2(C[C@H](O)C(C)=C1C2(C)C)C(C)(C)O)OC(C)=O

InChI Identifier

InChI=1S/C36H52O13/c1-13-17(2)31(42)48-27-26-18(3)23(41)15-36(32(26,8)9,33(10,11)43)30(47-21(6)39)28-34(12,29(27)46-20(5)38)24(45-19(4)37)14-25-35(28,16-44-25)49-22(7)40/h13,23-25,27-30,41,43H,14-16H2,1-12H3/b17-13+/t23-,24-,25+,27+,28-,29-,30-,34+,35-,36+/m0/s1

InChI Key

OZIMPKBLWPXMGY-UPIPKAODSA-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

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
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Oxetane
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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	1.67	ChemAxon
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.33 m³·mol⁻¹	ChemAxon
Polarizability	71.7 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

C00041198

Chemspider ID

23338869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate (NP0327429)

MOL for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

PDB for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

Structure for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0327429 ((1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-2,4,9,11-tetrakis(acetyloxy)-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-12-yl (2e)-2-methylbut-2-enoate)