NP-MRD: Showing NP-Card for (2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate (NP0241057)

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Record Information

Version

2.0

Created at

2022-09-07 01:02:00 UTC

Updated at

2022-09-07 01:02:00 UTC

NP-MRD ID

NP0241057

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate

Description

Yunantaxusin A 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. (2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate is found in Taxus wallichiana. (2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate was first documented in 1994 (PMID: 7853006). Based on a literature review very few articles have been published on Yunantaxusin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203022D          

 49 52  0  0  1  0            999 V2000
    1.4913   -4.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -4.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -3.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0328   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.6735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0159   -2.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.3128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8570    0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -0.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5828    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9891    0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    2.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    0.0652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5299    0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    3.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1206    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -1.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6112   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4320   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9436   -1.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.3711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  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
 30 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49  6  1  6  0  0  0
 19 49  1  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
   -6.9185    1.8281   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    2.1648   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6608    1.2057   -1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    1.5725   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.2741   -0.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6116   -0.1775   -1.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2392   -5.5572    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -4.3291   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -0.8204    0.7713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9076   -0.7488    2.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.9378    0.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2865   -2.2666    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -2.7372    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -4.1029    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1588   -1.0941   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 45  1  0
 43 46  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 49  6  1  0
 36 42  1  0
 35 30  1  0
 21 19  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  8 56  1  1
 13 60  1  0
 13 61  1  0
 14 62  1  6
 17 63  1  0
 17 64  1  0
 17 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 49 95  1  6
 47 93  1  1
 48 94  1  0
 41 84  1  0
 41 85  1  0
 39 82  1  1
 40 83  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 26 73  1  6
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 21 69  1  1
 24 70  1  0
 24 71  1  0
 24 72  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 46 92  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
M  END


  Mrv1652309072203022D          

 49 52  0  0  1  0            999 V2000
    1.4913   -4.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -4.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -3.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0328   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.6735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0159   -2.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -0.3128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8570    0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -0.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5828    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9891    0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    2.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    0.0652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5299    0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    3.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -1.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6112   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4320   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9436   -1.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -1.3711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  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
 30 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49  6  1  6  0  0  0
 19 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]1(O)[C@H](C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](O)[C@@]1(C[C@H](O)C(C)=C1[C@@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(C)=O)C(C)(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O14/c1-17-23(40)15-34(32(6,7)43)26(17)27(49-31(42)22-12-10-9-11-13-22)30(48-21(5)39)33(8)24(46-19(3)37)14-25(47-20(4)38)35(44,16-45-18(2)36)28(33)29(34)41/h9-13,23-25,27-30,40-41,43-44H,14-16H2,1-8H3/t23-,24-,25-,27+,28-,29-,30-,33+,34-,35-/m0/s1

> <INCHI_KEY>
FVMMMIQAHYVARA-UTZKZTMHSA-N

> <FORMULA>
C35H46O14

> <MOLECULAR_WEIGHT>
690.739

> <EXACT_MASS>
690.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.57955927658308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,8H,8aH,9H,10H-cyclohexa[f]azulen-10-yl benzoate

> <JCHEM_LOGP>
-0.24311010966666607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.014990421502034

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69839405108911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.95172412563994

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
168.20490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2H,3H,4H,4aH,6H,7H,8H,9H,10H-cyclohexa[f]azulen-10-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.784  -8.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.963  -7.622   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.424  -7.682   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.681  -6.260   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.860  -4.957   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.577  -3.594   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.794  -4.538   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.111  -3.124   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.030  -4.159   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.496  -3.688   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.637  -4.723   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.822  -2.183   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.785  -1.619   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.926  -0.584   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.600   0.921   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.133   1.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.007   0.357   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.193   2.897   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.392  -1.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.955   0.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.366   0.139   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.713   1.534   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.595   2.796   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.129   2.664   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.942   4.191   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.906   0.122   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.589   1.502   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.126   1.600   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.979   0.318   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.810   2.979   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.956   4.262   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.640   5.641   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.177   5.739   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.030   4.457   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.347   3.077   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.852  -1.093   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.387  -0.972   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.558   0.028   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.977  -2.395   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.474  -2.754   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.806  -3.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.493  -2.590   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.406  -4.128   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.320  -5.666   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.869  -4.042   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.944  -4.214   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.098  -3.243   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.628  -3.703   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.718  -2.559   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   49                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21   49                                             
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   26   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36   43   47                                             
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    6   19                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₄

Average Mass

690.7390 Da

Monoisotopic Mass

690.28876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(O)[C@H](C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](O)[C@@]1(C[C@H](O)C(C)=C1[C@@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(C)=O)C(C)(C)O)OC(C)=O

InChI Identifier

InChI=1S/C35H46O14/c1-17-23(40)15-34(32(6,7)43)26(17)27(49-31(42)22-12-10-9-11-13-22)30(48-21(5)39)33(8)24(46-19(3)37)14-25(47-20(4)38)35(44,16-45-18(2)36)28(33)29(34)41/h9-13,23-25,27-30,40-41,43-44H,14-16H2,1-8H3/t23-,24-,25-,27+,28-,29-,30-,33+,34-,35-/m0/s1

InChI Key

FVMMMIQAHYVARA-UTZKZTMHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus 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
Benzenoid
Cyclitol or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101675618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang S, Tung-Ling Lee C, Kashiwada Y, Chen K, Zhang DC, Lee KH: Yunantaxusin A, a new 11(15-->1)-abeo-taxane from Taxus yunnanensis. J Nat Prod. 1994 Nov;57(11):1580-3. doi: 10.1021/np50113a020. [PubMed:7853006 ]
LOTUS database [Link]

Showing NP-Card for (2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate (NP0241057)

MOL for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

3D MOL for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

3D SDF for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

3D-SDF for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

PDB for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

3D PDB for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

SMILES for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

INCHI for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

Structure for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)

3D Structure for NP0241057 ((2s,3as,4s,4ar,5s,6s,8s,8as,9r,10r)-6,8,9-tris(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5-trihydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2h,3h,4h,4ah,6h,7h,8h,9h,10h-cyclohexa[f]azulen-10-yl benzoate)