NP-MRD: Showing NP-Card for Yunnanxol (NP0077828)

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Record Information

Version

2.0

Created at

2022-04-28 22:58:54 UTC

Updated at

2022-04-28 22:58:54 UTC

NP-MRD ID

NP0077828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yunnanxol

Description

CHEMBL103020 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. Yunnanxol is found in Taxus yunnanensis and Taxus yunanensis. Based on a literature review very few articles have been published on CHEMBL103020.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200582D          

 54 59  0  0  1  0            999 V2000
    4.2200   -0.5524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3143    0.2672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0712    0.5953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7339    0.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6395   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -1.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7882   -1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    1.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    0.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9040    1.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  2 14  1  0  0  0  0
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  1 24  1  0  0  0  0
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  1 54  1  6  0  0  0
M  END

     RDKit          3D

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 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
  6  5  1  0
 48 43  1  0
 52 51  1  0
 31 26  1  0
  8 21  1  0
 13 16  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  5 58  1  6
 50 92  1  0
 50 93  1  0
 50 94  1  0
 35 82  1  1
 34 80  1  0
 34 81  1  0
 33 79  1  0
 22 73  1  1
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 21 72  1  6
 15 67  1  0
 15 68  1  0
 13 66  1  1
 12 64  1  0
 12 65  1  0
 10 62  1  6
 11 63  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 53 95  1  0
 53 96  1  0
 53 97  1  0
 54 98  1  0
 54 99  1  0
 54100  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  6
 42 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  0
 47 90  1  0
 48 91  1  0
M  END


  Mrv1652304292200582D          

 54 59  0  0  1  0            999 V2000
    4.2200   -0.5524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3143    0.2672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0712    0.5953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7339    0.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6395   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -1.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7882   -1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584    1.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    0.9378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9040    1.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1358    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4166    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -0.8961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5418   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -2.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    0.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.5089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7525    2.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4718    0.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    1.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    2.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    3.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0135    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237    3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089    3.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 15 44  1  6  0  0  0
 14 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
  1 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O14/c1-20-25(52-36(48)30(45)29(44)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(43)17-27-39(32,19-50-27)54-22(3)42)33(46)31(51-21(2)41)28(20)37(40,4)5/h7-16,25-27,29-32,34,43-45,49H,17-19H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1

> <INCHI_KEY>
UNCQAFYASAWAFL-KWIOUIIFSA-N

> <FORMULA>
C40H46O14

> <MOLECULAR_WEIGHT>
750.794

> <EXACT_MASS>
750.288756161

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.89365615574934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2,3-dihydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9727007753333323

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.643087467611862

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.350603026402977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.048164036474769

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
186.5226999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2,3-dihydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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       7.877  -1.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.053   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.466   1.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.703   0.194   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.527  -1.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.114  -1.949   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.938  -3.479   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.621   1.431   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.384   2.348   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.509   2.317   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.075   3.750   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.118   4.956   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.598   3.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.027   1.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.421   2.025   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.987   2.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.591   2.037   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.644   0.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.005  -0.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.820   0.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.762  -0.475   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.346   0.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.040  -1.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.611  -1.961   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.957  -3.462   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.259  -3.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.018  -4.340   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.558  -4.353   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.237  -5.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.305  -0.301   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.259   2.810   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.076   2.044   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.080   0.504   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.408   2.817   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.405   4.357   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.744   2.050   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.747   0.510   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.076   2.823   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.411   2.056   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.743   2.829   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.739   4.369   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.404   5.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.072   4.363   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.913   3.485   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.801   3.082   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.036   4.418   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.496   4.423   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.810   5.749   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.044   7.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.819   8.416   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.359   8.412   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.124   7.075   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.350   5.744   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.874  -2.571   0.000  0.00  0.00           C+0
CONECT    1    2    6   24   54                                             
CONECT    2    1    3   14                                                  
CONECT    3    2    4    9   10                                             
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8    3                                                       
CONECT   10    3   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   45                                                  
CONECT   15   14   16   20   44                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   26                                                  
CONECT   24   23    1   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   18                                                            
CONECT   31   17   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   15                                                            
CONECT   45   14   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54    1                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₄

Average Mass

750.7940 Da

Monoisotopic Mass

750.28876 Da

IUPAC Name

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2,3-dihydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H46O14/c1-20-25(52-36(48)30(45)29(44)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(43)17-27-39(32,19-50-27)54-22(3)42)33(46)31(51-21(2)41)28(20)37(40,4)5/h7-16,25-27,29-32,34,43-45,49H,17-19H2,1-6H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1

InChI Key

UNCQAFYASAWAFL-KWIOUIIFSA-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
Taxus yunanensis	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
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Beta-hydroxy acid
Fatty acid ester
Alpha-acyloxy ketone
Monocyclic benzene moiety
Fatty acyl
Hydroxy acid
Monosaccharide
Benzenoid
Tertiary alcohol
Cyclic alcohol
Oxetane
Secondary alcohol
Carboxylic acid ester
Ketone
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Aromatic alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.13	ALOGPS
logP	1.97	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.35	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.52 m³·mol⁻¹	ChemAxon
Polarizability	74.89 Å³	ChemAxon
Number of Rings	6	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

23189390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44333901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Yunnanxol (NP0077828)

MOL for NP0077828 (Yunnanxol)

3D MOL for NP0077828 (Yunnanxol)

3D SDF for NP0077828 (Yunnanxol)

3D-SDF for NP0077828 (Yunnanxol)

PDB for NP0077828 (Yunnanxol)

3D PDB for NP0077828 (Yunnanxol)

SMILES for NP0077828 (Yunnanxol)

INCHI for NP0077828 (Yunnanxol)

Structure for NP0077828 (Yunnanxol)

3D Structure for NP0077828 (Yunnanxol)