NP-MRD: Showing NP-Card for (-)-Taxchinin I (NP0077773)

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Record Information

Version

2.0

Created at

2022-04-28 22:56:09 UTC

Updated at

2022-04-28 22:56:09 UTC

NP-MRD ID

NP0077773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Taxchinin I

Description

(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11,16-tris(acetyloxy)-2-(benzoyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-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 I is found in Taxus chinensis, Taxus x media and Taxus wallichiana. Based on a literature review very few articles have been published on (1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11,16-tris(acetyloxy)-2-(benzoyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]Hexadec-6-en-9-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200562D          

 53 58  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
    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
    5.3401   -1.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953   -2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -1.1749    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
    3.8504    2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    3.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    3.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    5.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3666   -3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -4.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -1.1353    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
    5.0102    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    3.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    2.6837    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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 14 36  1  0  0  0  0
 12 37  1  6  0  0  0
 11 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 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
 41 46  1  0  0  0  0
  5 47  1  6  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  6  0  0  0
  3 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

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 30 31  1  0
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 31 33  2  0
 29 27  1  0
 27 28  1  1
 27 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17 15  1  0
 15 16  1  0
 15 12  1  0
 12 13  2  0
 13 14  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  1
 13  5  1  0
 12  7  1  0
 53 48  1  0
 27 43  1  0
 26 21  1  0
 35 38  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  5 57  1  1
  6 58  1  0
  6 59  1  0
 44 94  1  1
 49 95  1  0
 50 96  1  0
 51 97  1  0
 52 98  1  0
 53 99  1  0
 43 93  1  6
 37 88  1  0
 37 89  1  0
 35 87  1  6
 34 85  1  0
 34 86  1  0
 29 81  1  6
 32 82  1  0
 32 83  1  0
 32 84  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 17 72  1  1
 22 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 15 70  1  6
 16 71  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
M  END


  Mrv1652304292200562D          

 53 58  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
    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
    5.3401   -1.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953   -2.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655   -1.1749    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
    3.8504    2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    3.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    3.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    5.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -0.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -1.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -4.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -1.1353    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
    5.0102    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    3.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    2.6837    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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 14 36  1  0  0  0  0
 12 37  1  6  0  0  0
 11 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 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
 41 46  1  0  0  0  0
  5 47  1  6  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  6  0  0  0
  3 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@]2([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](O)C2=C1C)OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-39(37(5,6)47)30(21)31(44)33(51-35(45)25-14-10-8-11-15-25)38(7)28(50-23(3)42)18-29-40(20-48-29,53-24(4)43)32(38)34(39)52-36(46)26-16-12-9-13-17-26/h8-17,27-29,31-34,44,47H,18-20H2,1-7H3/t27-,28-,29+,31+,32-,33-,34-,38+,39-,40-/m0/s1

> <INCHI_KEY>
AFACRWFCMRQXCN-QDMBINODSA-N

> <FORMULA>
C40H46O13

> <MOLECULAR_WEIGHT>
734.795

> <EXACT_MASS>
734.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.30920370115128

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

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.9727679009999974

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.68613537828071

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.49129915200265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.952418498643274

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
185.3653

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11,16-tris(acetyloxy)-9-(benzoyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-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      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       9.968  -2.678   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.463  -3.199   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.751  -4.712   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.629  -2.193   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       7.187   4.030   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.111   5.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.651   5.674   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.330   6.989   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.790   6.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.009   8.304   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.768   9.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.308   9.656   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.089   8.329   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.991   3.903   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.210   4.781   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.210   4.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.210   5.619   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.249   3.098   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.213   2.507   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.427   3.455   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.427   0.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.653   0.120   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.626  -1.640   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.659  -2.733   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.466  -3.845   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.993  -3.395   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.812  -5.346   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.284  -5.796   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.630  -7.297   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.504  -8.347   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.031  -7.897   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.685  -6.396   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.735  -2.119   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.238   2.999   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.485   2.094   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.352   3.571   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.109   4.967   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.747   6.464   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.648   5.010   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   49                                                  
CONECT    3    2    4   48   50                                             
CONECT    4    3    5   18                                                  
CONECT    5    4    6   11   47                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   38                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13   18   28                                             
CONECT   18   17    4   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   17   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   15   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   14                                                            
CONECT   37   12                                                            
CONECT   38   11   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47    5                                                            
CONECT   48    3   49                                                       
CONECT   49   48    2                                                       
CONECT   50    3   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₀H₄₆O₁₃

Average Mass

734.7950 Da

Monoisotopic Mass

734.29384 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@]2([C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](O)C2=C1C)OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-39(37(5,6)47)30(21)31(44)33(51-35(45)25-14-10-8-11-15-25)38(7)28(50-23(3)42)18-29-40(20-48-29,53-24(4)43)32(38)34(39)52-36(46)26-16-12-9-13-17-26/h8-17,27-29,31-34,44,47H,18-20H2,1-7H3/t27-,28-,29+,31+,32-,33-,34-,38+,39-,40-/m0/s1

InChI Key

AFACRWFCMRQXCN-QDMBINODSA-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
Taxus media	Plant	KNApSAcK
Taxus wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

11(15->1)-abeotaxane diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Oxetane
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	3.35	ALOGPS
logP	2.97	ChemAxon
logS	-5.1	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	13	ChemAxon
Refractivity	185.37 m³·mol⁻¹	ChemAxon
Polarizability	74.31 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

8208457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Taxchinin I (NP0077773)

MOL for NP0077773 ((-)-Taxchinin I)

3D MOL for NP0077773 ((-)-Taxchinin I)

3D SDF for NP0077773 ((-)-Taxchinin I)

3D-SDF for NP0077773 ((-)-Taxchinin I)

PDB for NP0077773 ((-)-Taxchinin I)

3D PDB for NP0077773 ((-)-Taxchinin I)

SMILES for NP0077773 ((-)-Taxchinin I)

INCHI for NP0077773 ((-)-Taxchinin I)

Structure for NP0077773 ((-)-Taxchinin I)

3D Structure for NP0077773 ((-)-Taxchinin I)