NP-MRD: Showing NP-Card for Bugbanoside E (NP0025677)

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Record Information

Version

2.0

Created at

2021-06-19 17:44:28 UTC

Updated at

2021-06-29 23:50:46 UTC

NP-MRD ID

NP0025677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bugbanoside E

Provided By

JEOL Database JEOL Logo

Description

Bugbanoside E is found in Cimicifuga simplex and Cimicifuga simplex WORMSK. . Bugbanoside E was first documented in 2001 (Kusano, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119443D          

101107  0  0  0  0            999 V2000
    3.2849   -1.6438   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -1.9535   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -2.8819    0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.0283   -1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.0430   -0.7170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4579   -0.2885    0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3143    0.9832    0.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5405    0.9361    1.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3712    1.7906    2.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244    1.3228    3.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9977    1.9255    4.4920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0360    3.4533    4.4209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5180    3.9496    5.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    4.5123    6.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109    3.5583    6.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    2.8330    8.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1832    3.7501    9.2725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7395    3.2320   10.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    5.1865    8.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7934    5.8399   10.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    5.1607    7.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6223    6.5004    7.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    3.9639    3.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264    5.5055    3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    3.6491    3.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    3.3249    1.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2449    3.8101    0.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8807    3.0722   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    1.7985   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    1.1261   -1.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4771    1.5611   -2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.5485   -3.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5327    0.3794   -4.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    0.4430   -5.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -0.8974   -3.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1996   -1.5705   -3.8311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3906   -1.4871   -5.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -3.0685   -3.4365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5561   -3.7088   -3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -3.1023   -3.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -5.1497   -3.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5996   -5.9708   -3.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -6.1968   -4.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2736   -5.8118   -5.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -7.5065   -3.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -0.4300   -1.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7366   -0.8004   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -1.1584   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -0.9872   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -2.5755   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.0849   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.0171    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -1.0083    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    1.4047    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    0.0316    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.6068    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    0.2323    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.5312    4.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    1.6030    5.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    3.8196    4.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    5.3017    5.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    2.3160    7.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    2.0499    8.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    3.7621    9.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    4.0072   10.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6856    5.7637    8.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185    6.6425    9.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    4.6073    8.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    6.4175    6.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    5.8049    2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    5.9714    4.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    5.9386    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    4.0857    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    4.0660    4.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404    2.5750    3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    3.6623    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    3.7282    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    4.8714    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    3.6377   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    2.6400   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    1.3821   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.0681   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    1.6526   -2.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    2.4652   -3.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -1.6101   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.0707   -3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -0.4552   -5.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -1.8710   -5.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -2.0696   -5.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -3.6289   -4.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.2063   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -5.3595   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -5.5523   -5.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -4.9558   -5.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -6.6445   -6.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -7.7386   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748   -8.3214   -4.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -7.4860   -3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.5109   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -1.8883   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.3554   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 35 46  1  0  0  0  0
  9  7  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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  7 29  1  0  0  0  0
 23 26  1  0  0  0  0
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  9 26  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 19  1  0  0  0  0
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 17 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
 23 24  1  6  0  0  0
 46 30  1  0  0  0  0
 23 25  1  0  0  0  0
 11 10  1  0  0  0  0
  5 51  1  1  0  0  0
  9  8  1  0  0  0  0
  4  2  1  0  0  0  0
 12 23  1  0  0  0  0
  2  1  1  0  0  0  0
 30 32  1  0  0  0  0
  2  3  2  0  0  0  0
 43 42  1  0  0  0  0
 14 13  1  0  0  0  0
 18 65  1  0  0  0  0
 14 61  1  6  0  0  0
 17 64  1  1  0  0  0
 19 66  1  6  0  0  0
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 22 69  1  0  0  0  0
 16 62  1  0  0  0  0
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M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
    3.2849   -1.6438   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -1.9535   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -2.8819    0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.0283   -1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.0430   -0.7170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4579   -0.2885    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    0.9832    0.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5405    0.9361    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    1.7906    2.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244    1.3228    3.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.9255    4.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    3.4533    4.4209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5180    3.9496    5.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    4.5123    6.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109    3.5583    6.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    2.8330    8.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    3.7501    9.2725 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6223    6.5004    7.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7566    0.4430   -5.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -0.8974   -3.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1996   -1.5705   -3.8311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3906   -1.4871   -5.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6097   -3.1023   -3.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -5.1497   -3.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5996   -5.9708   -3.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119443D          

101107  0  0  0  0            999 V2000
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  5  4  1  0  0  0  0
 19 17  1  0  0  0  0
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  5  6  1  0  0  0  0
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 11 10  1  0  0  0  0
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  9  8  1  0  0  0  0
  4  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 30 32  1  0  0  0  0
  2  3  2  0  0  0  0
 43 42  1  0  0  0  0
 14 13  1  0  0  0  0
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  1 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]4([H])OC4(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26+,27-,28+,29-,30-,31+,34+,35-,36-,37+/m1/s1

> <INCHI_KEY>
UDOJTOJMVPPABO-YRIQIMGBSA-N

> <FORMULA>
C37H54O10

> <MOLECULAR_WEIGHT>
658.829

> <EXACT_MASS>
658.371697939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.76187880298978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,12S,15S,16R,17S)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.6463456370000005

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403219106407516

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246264716629268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668373

> <JCHEM_POLAR_SURFACE_AREA>
152.12

> <JCHEM_REFRACTIVITY>
169.96990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,12S,15S,16R,17S)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
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  1 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.285  -1.644  -0.801  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.848  -1.954  -0.512  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.468  -2.882   0.188  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.035  -1.028  -1.092  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.360  -1.043  -0.717  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.458  -0.289   0.637  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.314   0.983   0.685  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.541   0.936   1.593  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.371   1.791   2.009  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.524   1.323   3.179  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.998   1.926   4.492  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.036   3.453   4.421  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.518   3.950   5.677  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.493   4.512   6.502  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.511   3.558   6.859  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.191   2.833   8.044  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.183   3.750   9.273  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.740   3.232  10.238  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.205   5.186   8.894  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.793   5.840  10.031  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.184   5.161   7.726  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.622   6.500   7.438  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.956   3.964   3.264  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.826   5.505   3.200  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.441   3.649   3.560  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.464   3.325   1.915  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.245   3.810   0.675  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.881   3.072  -0.577  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.436   1.799  -0.576  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.002   1.126  -1.882  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.477   1.561  -2.094  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.769   1.549  -3.148  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.533   0.379  -4.070  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.757   0.443  -5.274  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.106  -0.897  -3.338  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.200  -1.571  -3.831  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.391  -1.487  -5.355  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.182  -3.068  -3.437  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.556  -3.709  -3.386  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.610  -3.102  -3.539  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.585  -5.150  -3.042  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.600  -5.971  -3.697  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.965  -6.197  -4.073  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.274  -5.812  -5.487  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.514  -7.506  -3.602  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.251  -0.430  -1.830  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.737  -0.800  -1.469  0.00  0.00           C+0
HETATM   48  H   UNK     0       3.384  -1.158  -1.776  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.679  -0.987  -0.022  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.856  -2.575  -0.830  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.667  -2.085  -0.562  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.548  -0.017   0.982  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.841  -1.008   1.372  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.461   1.405   1.260  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.742   0.032   2.160  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.520   1.607   2.997  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.543   0.232   3.282  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.985   1.531   4.762  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.329   1.603   5.298  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.016   3.820   4.234  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.003   5.302   5.923  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.768   2.316   7.913  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.945   2.050   8.177  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.170   3.762   9.749  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.979   4.007  10.791  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.686   5.764   8.616  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.218   6.643   9.664  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.089   4.607   8.008  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.257   6.418   6.700  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.802   5.805   2.954  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.088   5.971   4.157  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.493   5.939   2.447  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.105   4.086   2.807  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.753   4.066   4.524  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.640   2.575   3.591  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.426   3.662   1.766  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.328   3.728   0.807  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.026   4.871   0.509  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.971   3.638  -1.500  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.540   2.640  -2.289  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.102   1.382  -1.213  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.943   1.068  -2.950  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.845   1.653  -2.979  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.383   2.465  -3.605  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.914  -1.610  -3.563  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.069  -1.071  -3.401  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.572  -0.455  -5.672  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.485  -1.871  -5.890  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.259  -2.070  -5.680  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.438  -3.629  -4.146  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.259  -3.206  -2.446  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.803  -5.359  -2.002  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.333  -5.552  -5.584  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.681  -4.956  -5.826  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.062  -6.644  -6.166  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.198  -7.739  -2.579  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.175  -8.321  -4.249  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.608  -7.486  -3.619  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.038  -0.511  -0.465  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.873  -1.888  -1.522  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.460  -0.355  -2.159  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   46    6   51                                             
CONECT    6    7    5   52   53                                             
CONECT    7    9   29    6    8                                             
CONECT    8    7    9   54   55                                             
CONECT    9    7   10   26    8                                             
CONECT   10    9   11   56   57                                             
CONECT   11   12   10   58   59                                             
CONECT   12   11   13   23   60                                             
CONECT   13   12   14                                                       
CONECT   14   21   15   13   61                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   62   63                                             
CONECT   17   19   16   18   64                                             
CONECT   18   17   65                                                       
CONECT   19   20   21   17   66                                             
CONECT   20   19   67                                                       
CONECT   21   22   14   19   68                                             
CONECT   22   21   69                                                       
CONECT   23   26   24   25   12                                             
CONECT   24   23   70   71   72                                             
CONECT   25   23   73   74   75                                             
CONECT   26   27   23    9   76                                             
CONECT   27   26   28   77   78                                             
CONECT   28   27   29   79                                                  
CONECT   29   28    7   30                                                  
CONECT   30   31   29   46   32                                             
CONECT   31   30   80   81   82                                             
CONECT   32   33   30   83   84                                             
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   46   33   36   85                                             
CONECT   36   38   35   37   86                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   39   90   91                                             
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   43   42   92                                             
CONECT   42   41   43                                                       
CONECT   43   41   44   45   42                                             
CONECT   44   43   93   94   95                                             
CONECT   45   43   96   97   98                                             
CONECT   46   35   47    5   30                                             
CONECT   47   46   99  100  101                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   41                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
    3.2849   -1.6438   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -1.9535   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -2.8819    0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.0283   -1.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.0430   -0.7170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4579   -0.2885    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    0.9832    0.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5405    0.9361    1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    1.7906    2.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5244    1.3228    3.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    1.9255    4.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    3.4533    4.4209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5180    3.9496    5.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    4.5123    6.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109    3.5583    6.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    2.8330    8.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    3.7501    9.2725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7395    3.2320   10.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    5.1865    8.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7934    5.8399   10.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    5.1607    7.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6223    6.5004    7.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    3.9639    3.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264    5.5055    3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    3.6491    3.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    3.3249    1.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2449    3.8101    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    3.0722   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    1.7985   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    1.1261   -1.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4771    1.5611   -2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    1.5485   -3.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    0.3794   -4.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    0.4430   -5.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -0.8974   -3.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1996   -1.5705   -3.8311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3906   -1.4871   -5.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -3.0685   -3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -3.7088   -3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -3.1023   -3.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -5.1497   -3.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5996   -5.9708   -3.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -6.1968   -4.0729 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2736   -5.8118   -5.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -7.5065   -3.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -0.4300   -1.8298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7366   -0.8004   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -1.1584   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -0.9872   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -2.5755   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.0849   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.0171    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408   -1.0083    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    1.4047    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416    0.0316    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    1.6068    2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427    0.2323    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    1.5312    4.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    1.6030    5.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    3.8196    4.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    5.3017    5.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    2.3160    7.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    2.0499    8.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    3.7621    9.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8727   -1.8883   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄O₁₀

Average Mass

658.8290 Da

Monoisotopic Mass

658.37170 Da

IUPAC Name

(1S,3R,6S,8R,12S,15S,16R,17S)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@@]4([H])OC4(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26+,27-,28+,29-,30-,31+,34+,35-,36-,37+/m1/s1

InChI Key

UDOJTOJMVPPABO-YRIQIMGBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N containg a few drops of D₂O, 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
Actaea simplex	JEOL database	Kusano, A., et al, Chem. Pharm. Bull. 49, 437 (2001)
Cimicifuga simplex WORMSK.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	3.34	ALOGPS
logP	2.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.97 m³·mol⁻¹	ChemAxon
Polarizability	72.76 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kusano, A., et al. (2001). Kusano, A., et al, Chem. Pharm. Bull. 49, 437 (2001). Chem. Pharm. Bull..

Showing NP-Card for Bugbanoside E (NP0025677)

MOL for NP0025677 (Bugbanoside E)

3D MOL for NP0025677 (Bugbanoside E)

3D SDF for NP0025677 (Bugbanoside E)

3D-SDF for NP0025677 (Bugbanoside E)

PDB for NP0025677 (Bugbanoside E)

3D PDB for NP0025677 (Bugbanoside E)

SMILES for NP0025677 (Bugbanoside E)

INCHI for NP0025677 (Bugbanoside E)

Structure for NP0025677 (Bugbanoside E)

3D Structure for NP0025677 (Bugbanoside E)