NP-MRD: Showing NP-Card for Taxchinin J (NP0077774)

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Record Information

Version

2.0

Created at

2022-04-28 22:56:12 UTC

Updated at

2022-04-28 22:56:13 UTC

NP-MRD ID

NP0077774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taxchinin J

Description

(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-tris(acetyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]Hexadec-6-en-9-yl benzoate 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. Taxchinin J is found in Taxus chinensis. Based on a literature review very few articles have been published on (1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-tris(acetyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]Hexadec-6-en-9-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200562D          

 55 60  0  0  1  0            999 V2000
    5.5818   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    0.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1607   -0.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8283   -0.7020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3794   -1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6848   -0.3953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 15 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 30 31  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 32 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 53 55  1  0  0  0  0
M  END

     RDKit          3D

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   -4.6639    0.6705    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    2.0183    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
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 12 14  2  0
 10 15  1  0
 15 16  1  0
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 16 21  1  0
 21 26  1  6
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 29 30  2  0
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 44 54  1  0
 54 55  1  1
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  1
 54  5  1  0
 10  7  1  0
 54 15  1  0
 41 21  1  0
 53 48  1  0
 38 33  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  5 59  1  1
  6 60  1  0
  6 61  1  0
  7 62  1  6
  9 63  1  0
  9 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  6
 16 69  1  6
 19 70  1  0
 19 71  1  0
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 26 80  1  0
 26 81  1  0
 27 82  1  1
 31 83  1  0
 32 84  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  6
 43 94  1  0
 44 95  1  1
 49 96  1  0
 50 97  1  0
 51 98  1  0
 52 99  1  0
 53100  1  0
 55101  1  0
 55102  1  0
 55103  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
M  END


  Mrv1652304292200562D          

 55 60  0  0  1  0            999 V2000
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    5.6678    0.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0002    0.9390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2466    0.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1607   -0.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8283   -0.7020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3794   -1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.6617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6848   -0.3953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4062    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    1.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3060    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    1.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6587    1.1820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8260    2.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    3.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7311    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    3.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    1.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    2.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    3.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -1.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -2.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -3.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -3.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -4.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -3.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940    1.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    3.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    2.5909    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  0  0  0  0
  4  3  1  6  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 15 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 14 38  1  0  0  0  0
 12 39  1  6  0  0  0
 11 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
  5 49  1  6  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  6  0  0  0
  3 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@]3(C[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(C)=C3[C@@H](O)[C@H](OC(=O)C3=CC=CC=C3)[C@]12C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/b19-18+/t29-,30-,31+,34+,35-,36-,37-,40+,41-,42-/m0/s1

> <INCHI_KEY>
IDZBMHPXAGXGNB-JUCYZOQGSA-N

> <FORMULA>
C42H48O13

> <MOLECULAR_WEIGHT>
760.833

> <EXACT_MASS>
760.309491606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.14278331411677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-tris(acetyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-9-yl benzoate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.511358770333333

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.686150875044504

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.491296232672362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.952411070682932

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
195.11100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-tris(acetyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-9-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      10.419  -0.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.580   0.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.334   1.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.927   1.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.767  -0.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.013  -1.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.042  -2.641   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.557  -3.119   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.693  -2.078   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.890  -4.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469  -1.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.012  -0.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.492   0.712   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.995   1.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.880   2.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.304   3.196   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.301   2.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.830   2.206   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.142   4.097   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.087   5.707   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.326   7.046   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.627   5.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.098   3.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.307   4.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.387   4.678   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.194   5.729   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.215   2.961   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.250   2.365   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.460   0.840   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.466   3.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.892   2.730   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.108   3.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.534   3.095   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.750   4.040   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.539   5.566   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.113   6.146   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.897   5.201   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.521   0.328   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.610  -1.638   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.780  -2.813   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.555  -3.809   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.116  -3.260   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.798  -5.329   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.237  -5.879   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.481  -7.399   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.286  -8.371   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.847  -7.821   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.603  -6.301   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.743  -2.121   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.238   2.999   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.485   2.094   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.322   3.559   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.247   4.939   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.028   6.463   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.783   4.836   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   51                                                  
CONECT    3    2    4   50   52                                             
CONECT    4    3    5   18                                                  
CONECT    5    4    6   11   49                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   40                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13   18   23                                             
CONECT   18   17    4   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   15   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   14                                                            
CONECT   39   12                                                            
CONECT   40   11   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49    5                                                            
CONECT   50    3   51                                                       
CONECT   51   50    2                                                       
CONECT   52    3   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,11,16-Tris(acetyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0,.0,]hexadec-6-en-9-yl benzoic acid	Generator

Chemical Formula

C₄₂H₄₈O₁₃

Average Mass

760.8330 Da

Monoisotopic Mass

760.30949 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@]3(C[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(C)=C3[C@@H](O)[C@H](OC(=O)C3=CC=CC=C3)[C@]12C)C(C)(C)O

InChI Identifier

InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/b19-18+/t29-,30-,31+,34+,35-,36-,37-,40+,41-,42-/m0/s1

InChI Key

IDZBMHPXAGXGNB-JUCYZOQGSA-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 chinensis	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

11(15->1)-abeotaxane diterpenoid
Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxetane
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	3.75	ALOGPS
logP	3.51	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-3	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	14	ChemAxon
Refractivity	195.11 m³·mol⁻¹	ChemAxon
Polarizability	78.14 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

8660679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10485273

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taxchinin J (NP0077774)

MOL for NP0077774 (Taxchinin J)

3D MOL for NP0077774 (Taxchinin J)

3D SDF for NP0077774 (Taxchinin J)

3D-SDF for NP0077774 (Taxchinin J)

PDB for NP0077774 (Taxchinin J)

3D PDB for NP0077774 (Taxchinin J)

SMILES for NP0077774 (Taxchinin J)

INCHI for NP0077774 (Taxchinin J)

Structure for NP0077774 (Taxchinin J)

3D Structure for NP0077774 (Taxchinin J)