NP-MRD: Showing NP-Card for 10-deacetylbaccatin III, 10-DAB (NP0039119)

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Record Information

Version

2.0

Created at

2021-06-20 21:38:19 UTC

Updated at

2021-08-20 00:00:38 UTC

NP-MRD ID

NP0039119

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-deacetylbaccatin III, 10-DAB

Provided By

JEOL Database JEOL Logo

Description

10-Deacetylbaccatin III is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 10-deacetylbaccatin III, 10-DAB is found in Corylus avellana, Curvularia lunata, Taxus canadensis, Taxus cuspidata , Taxus floridana, Taxus mairei, Taxus media, Taxus wallichiana and Taxus yunnanensis. 10-deacetylbaccatin III, 10-DAB was first documented in 2017 (PMID: 29552048). Based on a literature review a significant number of articles have been published on 10-deacetylbaccatin III (PMID: 34058663) (PMID: 33273486) (PMID: 33088661) (PMID: 32128278) (PMID: 31506091) (PMID: 31119478).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123383D          

 75 79  0  0  0  0            999 V2000
    2.6783   -1.7726    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.5930    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.2410    0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.0763    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.3335    1.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3723    2.3773    2.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4064    3.3057    2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.3615    1.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1990    3.0197    0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3826    2.3534   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.1591   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.1387   -0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7616    3.4716   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.7967   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    2.6096   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    0.4644   -2.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    0.3835   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7126   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.6810   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3764   -2.6129   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1814   -0.8192    0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4695   -1.0629    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5348    0.3270    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.6315    3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.0985    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2933    0.5454    6.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1494    1.0151    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9570    2.0374    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    2.9753   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    4.0939    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8306    3.3501   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0215   -1.4463   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7457   -3.5733   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.6053   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.8908    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.8960    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.2058    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.3492    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.3389    5.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.8991    7.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.3494    8.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.1679    6.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.7465    4.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.1534   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.3401   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    0.1407   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.5124   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -2.9647   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -2.1217   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -1.9565   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 18 19  2  0  0  0  0
 31 32  1  0  0  0  0
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 16 14  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
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 24 25  1  1  0  0  0
 36 26  1  0  0  0  0
 16 17  1  0  0  0  0
 26 24  1  0  0  0  0
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 37 18  1  0  0  0  0
  5  4  1  1  0  0  0
 18 16  1  0  0  0  0
  5  6  1  0  0  0  0
 12 36  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 32 33  2  0  0  0  0
 14 15  2  0  0  0  0
 30 28  1  0  0  0  0
 19 20  1  0  0  0  0
 34 35  2  0  0  0  0
 12 13  1  1  0  0  0
 37 38  1  1  0  0  0
 35 30  1  0  0  0  0
 37 39  1  0  0  0  0
 33 34  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  1  0  0  0  0
 12 10  1  0  0  0  0
 36 69  1  6  0  0  0
 36  5  1  0  0  0  0
 28 29  2  0  0  0  0
  5  8  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  2  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 31 64  1  0  0  0  0
 16 53  1  6  0  0  0
 26 63  1  1  0  0  0
  8 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  6  0  0  0
 21 58  1  6  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 17 54  1  0  0  0  0
 22 59  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 13 50  1  0  0  0  0
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 13 52  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 11 49  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.6783   -1.7726    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.5930    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.2410    0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.0763    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.3335    1.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3723    2.3773    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    3.3057    2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.3615    1.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1990    3.0197    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.3534   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.1591   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.1387   -0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7616    3.4716   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.7967   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    2.6096   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    0.4644   -2.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    0.3835   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7126   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.6810   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -1.8851   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -2.6129   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4197   -0.7551   -1.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1612   -2.0227   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.4597    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4302    0.1407   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.5124   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -2.9647   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -2.1217   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -1.9565   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0
 18 19  2  0
 31 32  1  0
 19 21  1  0
 16 14  1  0
 21 23  1  0
 24 23  1  0
 14 12  1  0
 24 25  1  1
 36 26  1  0
 16 17  1  0
 26 24  1  0
 21 22  1  0
 24 37  1  0
 26 27  1  0
 37 18  1  0
  5  4  1  1
 18 16  1  0
  5  6  1  0
 12 36  1  0
  8  7  1  0
  7  6  1  0
 32 33  2  0
 14 15  2  0
 30 28  1  0
 19 20  1  0
 34 35  2  0
 12 13  1  1
 37 38  1  1
 35 30  1  0
 37 39  1  0
 33 34  1  0
 10 11  1  0
 27 28  1  0
 12 10  1  0
 36 69  1  6
 36  5  1  0
 28 29  2  0
  5  8  1  0
  4  2  1  0
  8  9  1  0
  2  1  1  0
  9 10  1  0
  2  3  2  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 31 64  1  0
 16 53  1  6
 26 63  1  1
  8 45  1  1
  9 46  1  0
  9 47  1  0
 10 48  1  6
 21 58  1  6
 23 60  1  0
 23 61  1  0
 25 62  1  0
 17 54  1  0
 22 59  1  0
  6 43  1  0
  6 44  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 11 49  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306202123383D          

 75 79  0  0  0  0            999 V2000
    2.6783   -1.7726    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.5930    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.2410    0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.0763    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.3335    1.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3723    2.3773    2.6521 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4064    3.3057    2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.3615    1.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1990    3.0197    0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3826    2.3534   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.1591   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.1387   -0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7616    3.4716   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.7967   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    2.6096   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    0.4644   -2.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    0.3835   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7126   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.6810   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -1.8851   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -2.6129   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8550   -2.8915    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -2.0702    0.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8192    0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4695   -1.0629    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    0.5332    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5348    0.3270    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.6315    3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.0985    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    0.3396    4.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    0.7922    5.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.5454    6.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.1565    7.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.6156    6.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.3710    4.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.0151    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4197   -0.7551   -1.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4298    0.3772   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -2.0227   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.4597    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.4340    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.3081    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    2.8122    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    2.0602    3.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    2.0374    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    2.9753   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    4.0939    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.3871   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.3510   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    3.9001    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    3.3501   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    4.2465   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    0.4736   -3.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    1.3004   -4.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.4619   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -1.4463   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -2.9552   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -3.5733   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.6053   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.8908    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.8960    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.2058    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.3492    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.3389    5.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.8991    7.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.3494    8.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.1679    6.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.7465    4.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.1534   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.3401   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    0.1407   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.5124   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -2.9647   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -2.1217   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -1.9565   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  2  0  0  0  0
 18 19  2  0  0  0  0
 31 32  1  0  0  0  0
 19 21  1  0  0  0  0
 16 14  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 14 12  1  0  0  0  0
 24 25  1  1  0  0  0
 36 26  1  0  0  0  0
 16 17  1  0  0  0  0
 26 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 37  1  0  0  0  0
 26 27  1  0  0  0  0
 37 18  1  0  0  0  0
  5  4  1  1  0  0  0
 18 16  1  0  0  0  0
  5  6  1  0  0  0  0
 12 36  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 32 33  2  0  0  0  0
 14 15  2  0  0  0  0
 30 28  1  0  0  0  0
 19 20  1  0  0  0  0
 34 35  2  0  0  0  0
 12 13  1  1  0  0  0
 37 38  1  1  0  0  0
 35 30  1  0  0  0  0
 37 39  1  0  0  0  0
 33 34  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  1  0  0  0  0
 12 10  1  0  0  0  0
 36 69  1  6  0  0  0
 36  5  1  0  0  0  0
 28 29  2  0  0  0  0
  5  8  1  0  0  0  0
  4  2  1  0  0  0  0
  8  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  2  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 31 64  1  0  0  0  0
 16 53  1  6  0  0  0
 26 63  1  1  0  0  0
  8 45  1  1  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  6  0  0  0
 21 58  1  6  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 17 54  1  0  0  0  0
 22 59  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 11 49  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039119

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

> <INCHI_KEY>
YWLXLRUDGLRYDR-ZHPRIASZSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.5901

> <EXACT_MASS>
544.230847372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.49009330612194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-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>
0.87

> <JCHEM_LOGP>
0.6016035376666673

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.590795874688169

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.294341205156027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0196919687177113

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
136.1971

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-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

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.6783   -1.7726    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.5930    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.2410    0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.0763    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.3335    1.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3723    2.3773    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    3.3057    2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.3615    1.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1990    3.0197    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.3534   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.1591   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.1387   -0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7616    3.4716   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.7967   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    2.6096   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    0.4644   -2.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    0.3835   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.7126   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.6810   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -1.8851   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -2.6129   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8550   -2.8915    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -2.0702    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8192    0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4695   -1.0629    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    0.5332    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5348    0.3270    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.6315    3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.0985    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    0.3396    4.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    0.7922    5.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.5454    6.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.1565    7.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.6156    6.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.3710    4.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.0151    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4197   -0.7551   -1.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4298    0.3772   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -2.0227   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.4597    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.4340    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.3081    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    2.8122    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    2.0602    3.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    2.0374    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    2.9753   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    4.0939    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    1.3871   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.3510   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8306    3.3501   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6578    1.3004   -4.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -1.4619   -3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7457   -3.5733   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.6053   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.8908    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.8960    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003   -0.2058    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    1.3492    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044    1.3389    5.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0500    0.8991    7.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.3494    8.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2907   -1.9565   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0
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  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.678  -1.773   2.435  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.269  -0.593   1.607  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.817  -0.241   0.571  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.248   0.076   2.215  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.825   1.333   1.592  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.372   2.377   2.652  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.406   3.306   2.284  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.991   2.361   1.353  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.199   3.020   0.001  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.383   2.353  -1.102  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.485   3.159  -2.275  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.114   2.139  -0.722  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.762   3.472  -0.255  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.860   1.797  -2.057  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.630   2.610  -2.596  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.621   0.464  -2.797  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.368   0.384  -4.003  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.015  -0.713  -1.944  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.116  -1.681  -1.617  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.196  -1.885  -2.337  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.376  -2.613  -0.452  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.855  -2.892   0.218  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.338  -2.070   0.624  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.181  -0.819   0.246  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.470  -1.063   0.869  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.574   0.533   0.883  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.535   0.327   2.328  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.654   0.632   3.033  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.677   1.099   2.557  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.462   0.340   4.477  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.434   0.792   5.378  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.293   0.545   6.745  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.184  -0.157   7.217  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.216  -0.616   6.324  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.353  -0.371   4.956  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.149   1.015   0.400  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.420  -0.755  -1.300  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.430   0.377  -1.639  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.161  -2.023  -1.839  0.00  0.00           C+0
HETATM   40  H   UNK     0       3.267  -2.460   1.820  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.281  -1.434   3.281  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.795  -2.308   2.792  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.623   2.812   2.533  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.488   2.060   3.694  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.957   2.037   1.763  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.262   2.975  -0.272  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.977   4.094   0.043  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.836   1.387  -1.353  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.427   3.351  -2.437  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.310   3.900   0.636  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.831   3.350  -0.051  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.674   4.247  -1.027  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.432   0.474  -3.083  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.658   1.300  -4.190  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.197  -1.462  -3.345  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.022  -1.446  -1.771  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.391  -2.955  -2.469  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.746  -3.573  -0.830  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.289  -3.605  -0.281  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.798  -1.891   1.562  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.018  -2.896   0.882  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.900  -0.206   1.066  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.276   1.349   0.701  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.304   1.339   5.021  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.050   0.899   7.442  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.077  -0.349   8.282  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.356  -1.168   6.695  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.591  -0.747   4.277  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.319   0.153  -0.064  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.178   1.340  -1.197  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.430   0.141  -1.254  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.543   0.512  -2.719  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.647  -2.965  -1.643  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.160  -2.122  -1.399  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.291  -1.956  -2.927  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   36    8                                             
CONECT    6    5    7   43   44                                             
CONECT    7    8    6                                                       
CONECT    8    7    5    9   45                                             
CONECT    9    8   10   46   47                                             
CONECT   10   11   12    9   48                                             
CONECT   11   10   49                                                       
CONECT   12   14   36   13   10                                             
CONECT   13   12   50   51   52                                             
CONECT   14   16   12   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   53                                             
CONECT   17   16   54                                                       
CONECT   18   19   37   16                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   55   56   57                                             
CONECT   21   19   23   22   58                                             
CONECT   22   21   59                                                       
CONECT   23   21   24   60   61                                             
CONECT   24   23   25   26   37                                             
CONECT   25   24   62                                                       
CONECT   26   36   24   27   63                                             
CONECT   27   26   28                                                       
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31   28   35                                                  
CONECT   31   30   32   64                                                  
CONECT   32   31   33   65                                                  
CONECT   33   32   34   66                                                  
CONECT   34   35   33   67                                                  
CONECT   35   34   30   68                                                  
CONECT   36   26   12   69    5                                             
CONECT   37   24   18   38   39                                             
CONECT   38   37   70   71   72                                             
CONECT   39   37   73   74   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    2.6783   -1.7726    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.5930    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.2410    0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.0763    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.3335    1.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3723    2.3773    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    3.3057    2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    2.3615    1.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1990    3.0197    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    2.3534   -1.1022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4853    3.1591   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.1387   -0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7616    3.4716   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    1.7967   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    2.6096   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213    0.4644   -2.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3683    0.3835   -4.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1161   -1.6810   -1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -1.8851   -2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -2.6129   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8550   -2.8915    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -2.0702    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8192    0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4695   -1.0629    0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    0.5332    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5348    0.3270    2.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539    0.6315    3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.0985    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    0.3396    4.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    0.7922    5.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.5454    6.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.1565    7.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160   -0.6156    6.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.3710    4.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.0151    0.4001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4197   -0.7551   -1.2999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4298    0.3772   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -2.0227   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.4597    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.4340    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.3081    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    2.8122    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    2.0602    3.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6739    4.2465   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7975   -1.8908    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.8960    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2760    1.3492    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0500    0.8991    7.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.3494    8.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.1679    6.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.7465    4.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.1534   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.3401   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    0.1407   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.5124   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -2.9647   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -2.1217   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -1.9565   -2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0
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M  END

View in JSmol

Synonyms

Value	Source
10-Deacetylbaccatine III	ChEMBL, MeSH
10-Deacetyl-baccatine III	MeSH
10-DB III	MeSH

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5901 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12,15-tetrahydroxy-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

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

InChI Key

YWLXLRUDGLRYDR-ZHPRIASZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cephalotaxus sinensis	KNApSAcK Database	22123792
Corylus avellana	LOTUS Database	35616633
Curvularia lunata	JEOL database	Amone, A., et al, J. Nat. Prod. 72, 2000 (2009)
Taxus baccata	KNApSAcK Database	22123792
Taxus brevifolia	KNApSAcK Database	22123792
Taxus canadensis	LOTUS Database	35616633
Taxus chinensis	KNApSAcK Database	22123792
Taxus cuspidata	Plant	KNApSAcK
Taxus floridana	LOTUS Database	35616633
Taxus fuana	KNApSAcK Database	22123792
Taxus mairei	LOTUS Database	35616633
Taxus media	LOTUS Database	35616633
Taxus sumatrana	KNApSAcK Database	22123792
Taxus wallichiana	LOTUS Database	35616633
Taxus wallichiana var. yunnanensis	Plant	KNApSAcK
Taxus yunnanensis	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound 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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Oxetane
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetracyclic diterpenoid (CHEBI:18193 )
Diterpenes (C11700 )
Taxanes (C11700 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	716.84 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	83.38 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.156 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	0.87	ALOGPS
logP	0.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.2 m³·mol⁻¹	ChemAxon
Polarizability	54.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035995

Chemspider ID

135935

KEGG Compound ID

C11700

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

10-Deacetylbaccatin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

18193

Good Scents ID

rw1665321

References

General References

Ren S, Zhang M, Wang Y, Guo J, Wang J, Li Y, Ding N: Synthesis and biological evaluation of novel cabazitaxel analogues. Bioorg Med Chem. 2021 Jul 1;41:116224. doi: 10.1016/j.bmc.2021.116224. Epub 2021 May 23. [PubMed:34058663 ]
Chakravarthi BVSK, Singh S, Kamalraj S, Gupta VK, Jayabaskaran C: Evaluation of spore inoculum and confirmation of pathway genetic blueprint of T13alphaH and DBAT from a Taxol-producing endophytic fungus. Sci Rep. 2020 Dec 3;10(1):21139. doi: 10.1038/s41598-020-77605-x. [PubMed:33273486 ]
Sah B, Kumari M, Subban K, Chelliah J: Evaluation of the anticancer activity of enzymatically synthesized Baccatin III: an intermediate precursor of Taxol(R). 3 Biotech. 2020 Nov;10(11):465. doi: 10.1007/s13205-020-02457-1. Epub 2020 Oct 8. [PubMed:33088661 ]
Toghueo RMK: Bioprospecting endophytic fungi from Fusarium genus as sources of bioactive metabolites. Mycology. 2019 Jul 31;11(1):1-21. doi: 10.1080/21501203.2019.1645053. eCollection 2020. [PubMed:32128278 ]
Liu HL, Chang JJ, Thia C, Lin YJ, Lo SC, Huang CC, Li WH: Characterizing an engineered carotenoid-producing yeast as an anti-stress chassis for building cell factories. Microb Cell Fact. 2019 Sep 10;18(1):155. doi: 10.1186/s12934-019-1205-y. [PubMed:31506091 ]
You LF, Wei T, Zheng QW, Jiang BH, Lin JF, Guo LQ: Optimization of Baccatin III Production by Cross-Linked Enzyme Aggregate of Taxoid 10beta-O-Acetyltransferase. Mol Biotechnol. 2019 Jul;61(7):498-505. doi: 10.1007/s12033-019-00179-1. [PubMed:31119478 ]
Sah B, Subban K, Jayabaskaran C: Biochemical insights into the recombinant 10-deacetylbaccatin III-10-beta-O-acetyltransferase enzyme from the Taxol-producing endophytic fungus Lasiodiplodia theobromae. FEMS Microbiol Lett. 2019 Apr 1;366(7). pii: 5435445. doi: 10.1093/femsle/fnz072. [PubMed:31062024 ]
Li BJ, Wang H, Gong T, Chen JJ, Chen TJ, Yang JL, Zhu P: Author Correction: Improving 10-deacetylbaccatin III-10-beta-O-acetyltransferase catalytic fitness for Taxol production. Nat Commun. 2018 Jul 13;9:16221. doi: 10.1038/ncomms16221. [PubMed:30004093 ]
You LF, Huang JJ, Wei T, Lin SL, Jiang BH, Guo LQ, Lin JF: Enhanced catalytic activities and modified substrate preferences for taxoid 10beta-O-acetyl transferase mutants by engineering catalytic histidine residues. Biotechnol Lett. 2018 Aug;40(8):1245-1251. doi: 10.1007/s10529-018-2573-9. Epub 2018 Jun 4. [PubMed:29869304 ]
You LF, Wei T, Zheng QW, Lin JF, Guo LQ, Jiang BH, Huang JJ: Activity Essential Residue Analysis of Taxoid 10beta-O-Acetyl Transferase for Enzymatic Synthesis of Baccatin. Appl Biochem Biotechnol. 2018 Dec;186(4):949-959. doi: 10.1007/s12010-018-2789-0. Epub 2018 May 25. [PubMed:29797298 ]
Lin SL, Wei T, Lin JF, Guo LQ, Wu GP, Wei JB, Huang JJ, Ouyang PL: Bio-production of Baccatin III, an Important Precursor of Paclitaxel by a Cost-Effective Approach. Mol Biotechnol. 2018 Jul;60(7):492-505. doi: 10.1007/s12033-018-0090-7. [PubMed:29796788 ]
Miao LY, Mo XC, Xi XY, Zhou L, De G, Ke YS, Liu P, Song FJ, Jin WW, Zhang P: Transcriptome analysis of a taxol-producing endophytic fungus Cladosporium cladosporioides MD2. AMB Express. 2018 Mar 19;8(1):41. doi: 10.1186/s13568-018-0567-6. [PubMed:29556854 ]
Shirshekanb M, Rezadoost H, Javanbakht M, Ghassempour AR: The Combination Process for Preparative Separation and Purification of Paclitaxel and 10-Deacetylbaccatin III Using Diaion(R) Hp-20 Followed by Hydrophilic Interaction Based Solid Phase Extraction. Iran J Pharm Res. 2017 Fall;16(4):1396-1404. [PubMed:29552048 ]
Amone, A., et al. (2009). Amone, A., et al, J. Nat. Prod. 72, 2000 (2009). J. Nat. Prod..

Showing NP-Card for 10-deacetylbaccatin III, 10-DAB (NP0039119)

MOL for NP0039119 (10-deacetylbaccatin III, 10-DAB)

3D MOL for NP0039119 (10-deacetylbaccatin III, 10-DAB)

3D SDF for NP0039119 (10-deacetylbaccatin III, 10-DAB)

3D-SDF for NP0039119 (10-deacetylbaccatin III, 10-DAB)

PDB for NP0039119 (10-deacetylbaccatin III, 10-DAB)

3D PDB for NP0039119 (10-deacetylbaccatin III, 10-DAB)

SMILES for NP0039119 (10-deacetylbaccatin III, 10-DAB)

INCHI for NP0039119 (10-deacetylbaccatin III, 10-DAB)

Structure for NP0039119 (10-deacetylbaccatin III, 10-DAB)

3D Structure for NP0039119 (10-deacetylbaccatin III, 10-DAB)