NP-MRD: Showing NP-Card for Taxa-4(20),11(12)-dien-5alpha-yl acetate (NP0084418)

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Record Information

Version

2.0

Created at

2022-04-29 05:08:58 UTC

Updated at

2022-04-29 05:08:58 UTC

NP-MRD ID

NP0084418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taxa-4(20),11(12)-dien-5alpha-yl acetate

Description

Taxa-4(20),11-dien-5alpha-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. Taxa-4(20),11(12)-dien-5alpha-yl acetate is found in Taxus yunnanensis. Based on a literature review very few articles have been published on taxa-4(20),11-dien-5alpha-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207082D          

 26 28  0  0  1  0            999 V2000
    4.8845    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    0.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.4111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0721   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    0.7446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8363    1.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157    0.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4415    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    0.1179    0.0000 O   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  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    2.4735    1.4500    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    0.2532    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.9323    0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6486   -0.4867    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -0.4115    1.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    0.0469    2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -0.7523    0.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -2.0665    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -2.3815    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.3407   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3775   -1.4340   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.6927   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -1.4285   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -0.0082   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.0779    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -1.0558    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.3378    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456    2.0887    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    1.9274   -0.5294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0069    1.1200   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.0087   -0.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4879    1.3173   -1.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5738    2.2421   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    1.2643   -2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    2.3699   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.5456    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -1.1488   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    1.1500    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -0.4756    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.1190    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.8768    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -2.9739    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -3.3880   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.5178    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -1.5804   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.4930   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -2.3304   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -2.8212   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.3019   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -1.8399   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.0315    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -1.6370    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -0.5745    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -1.6631    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9257    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    0.9389    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    3.1796    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.8981    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    2.9197   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    1.7705   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.6056   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.0513    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    3.1276   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    1.6582   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    2.6869   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.2543   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    1.8485   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    1.8015   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  6
 10  9  1  0
  9  8  1  0
  8  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  2  1  0
  2  1  2  3
  2 21  1  0
 21 20  1  0
 14 22  1  0
 22 23  1  1
 22 24  1  0
 20 19  1  0
 22 19  1  0
 21 10  1  0
 19 49  1  6
 18 47  1  0
 18 48  1  0
 17 45  1  0
 17 46  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 13 40  1  0
 13 41  1  0
 12 38  1  0
 12 39  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
  9 33  1  0
  9 34  1  0
  8 31  1  0
  8 32  1  0
  3 27  1  6
  6 28  1  0
  6 29  1  0
  6 30  1  0
  1 25  1  0
  1 26  1  0
 21 52  1  1
 20 50  1  0
 20 51  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END


  Mrv1652304292207082D          

 26 28  0  0  1  0            999 V2000
    4.8845    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115    0.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.4111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0721   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    0.7446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8363    1.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157    0.6641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4415    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200    0.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    0.1179    0.0000 O   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  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  6  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1

> <INCHI_KEY>
APIZAZFFQBVSJA-ZJDLJICXSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.512

> <EXACT_MASS>
330.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.136607759225484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5S,8R)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
4.985462650333332

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013853189373582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
98.8249

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5S,8R)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.118   3.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.403   1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.235   0.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.876   1.604   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       8.122   2.282   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       8.520  -0.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.601  -2.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.005  -2.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.632  -1.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.040  -0.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.004  -2.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.484   0.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.633   1.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.252   1.390   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.294   2.929   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       5.036   0.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.556   0.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.302  -0.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.982  -2.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.973  -1.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.141  -0.274   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.856   1.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.024   2.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.477   1.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.645   2.737   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.762   0.220   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   14                                                       
CONECT    5    3                                                            
CONECT    6    3    7   19   20                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    4   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6                                                            
CONECT   20    6   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Taxa-4(20),11(12)-dien-5alpha-yl acetate	ChEBI
Taxa-4(20),11-dien-5alphayl acetate	ChEBI
Taxa-4(20),11(12)-dien-5a-yl acetate	Generator
Taxa-4(20),11(12)-dien-5a-yl acetic acid	Generator
Taxa-4(20),11(12)-dien-5alpha-yl acetic acid	Generator
Taxa-4(20),11(12)-dien-5α-yl acetate	Generator
Taxa-4(20),11(12)-dien-5α-yl acetic acid	Generator
Taxa-4(20),11-dien-5alphayl acetic acid	Generator
Taxa-4(20),11-dien-5a-yl acetate	Generator
Taxa-4(20),11-dien-5a-yl acetic acid	Generator
Taxa-4(20),11-dien-5alpha-yl acetic acid	Generator
Taxa-4(20),11-dien-5α-yl acetate	Generator
Taxa-4(20),11-dien-5α-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₄O₂

Average Mass

330.5120 Da

Monoisotopic Mass

330.25588 Da

IUPAC Name

(1S,3S,5S,8R)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate

Traditional Name

(1S,3S,5S,8R)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C

InChI Identifier

InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1

InChI Key

APIZAZFFQBVSJA-ZJDLJICXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus wallichiana var. yunnanensis	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

acetate ester (CHEBI:30042 )
taxane diterpenoid (CHEBI:30042 )
Taxane and Abeotaxane diterpenoids (C11896 )
Taxane and Abeotaxane diterpenoids (LMPR0104390004 )

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	5.69	ALOGPS
logP	4.99	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.82 m³·mol⁻¹	ChemAxon
Polarizability	39.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053810

Chemspider ID

391699

KEGG Compound ID

C11896

BioCyc ID

TAXA-42011-DIEN-5-ALPHA-YL-ACETATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443486

PDB ID

Not Available

ChEBI ID

30042

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taxa-4(20),11(12)-dien-5alpha-yl acetate (NP0084418)

MOL for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

3D MOL for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

3D SDF for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

3D-SDF for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

PDB for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

3D PDB for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

SMILES for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

INCHI for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

Structure for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)

3D Structure for NP0084418 (Taxa-4(20),11(12)-dien-5alpha-yl acetate)