NP-MRD: Showing NP-Card for scabellone A (NP0040954)

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Record Information

Version

2.0

Created at

2021-06-20 22:59:11 UTC

Updated at

2021-06-30 00:15:11 UTC

NP-MRD ID

NP0040954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scabellone A

Provided By

JEOL Database JEOL Logo

Description

scabellone A is found in Aplidium scabellum. scabellone A was first documented in 2011 (Chan, S. T. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100593D          

 82 84  0  0  0  0            999 V2000
    1.9031   -5.9846   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -5.8181   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.5764   -2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -4.5387   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -3.2889   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -3.3249   -1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.0200   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.7736   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.3377   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -1.0687   -4.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.8284   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2763    3.8806   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2407    5.0720    5.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    3.8247    6.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -0.0476   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.0462   -3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.8942   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3721    1.8404   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    2.9966   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
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  5  6  2  0  0  0  0
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M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    1.9031   -5.9846   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -5.8181   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.5764   -2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3873   -1.0687   -4.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6421    2.9966   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    2.4204   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.7520   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.3133    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.9438    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.0138    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    4.0189    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    3.2924    4.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    2.2875    3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    4.9760    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    3.9202    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    4.1129    3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 17 18  2  0
 19 20  1  1
  9 10  1  0
 18 19  1  0
 12 13  1  0
 19 27  1  0
 28 29  1  0
  7 28  2  0
 15 16  1  0
 29 30  1  0
 15 12  2  0
 30 31  2  0
  8 16  2  0
 31 33  1  0
 12 11  1  0
 33 34  1  0
 34 35  1  0
 11  9  2  0
 35 36  2  3
  7  5  1  0
 36 37  1  0
 28 39  1  0
 36 38  1  0
 39  3  1  0
 31 32  1  0
  3  4  2  0
  2  1  1  0
  4  5  1  0
 13 14  1  0
  8  7  1  0
 19 21  1  0
  9  8  1  0
 21 22  1  0
 39 40  2  0
 22 23  1  0
 15 27  1  0
 23 24  2  3
  5  6  2  0
 24 25  1  0
 16 17  1  0
 24 26  1  0
 11 46  1  0
 17 50  1  0
 18 51  1  0
  4 44  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 29 66  1  0
 29 67  1  0
 10 45  1  0
 30 68  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END


  Mrv1652306212100593D          

 82 84  0  0  0  0            999 V2000
    1.9031   -5.9846   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -5.8181   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.5764   -2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -4.5387   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -3.2889   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -3.3249   -1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.0200   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.7736   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.3377   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -1.0687   -4.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.8284   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.5890   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    2.7205   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    3.8806   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.1417   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -0.0327   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -0.4294    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.1934    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    1.3012    1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3876    2.4306    2.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.7261    2.5105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4773    1.6988    2.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3594    2.5387    3.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    3.8762    4.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    4.8294    2.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    4.5422    5.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    1.8996    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.0166   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.7883   -3.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0935   -0.2060   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    1.0264   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    2.1224   -1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    1.4101   -0.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6028    1.3434    0.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6475    1.7569    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.8988    2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    3.1338    3.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    4.0306    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -3.2979   -2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -3.2889   -3.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -7.0575   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -5.6192   -3.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -5.5052   -4.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -5.4457   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.7179   -4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.1733   -3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    4.7529   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    3.9712   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    3.9002   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.2255    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -0.1171    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    3.3373    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.7254    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.1386    3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -0.0904    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    0.2666    3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    1.0986    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    2.2927    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.9616    4.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607    4.3348    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    5.5048    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    5.4330    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    5.2640    5.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    5.0720    5.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    3.8247    6.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -0.0476   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.0462   -3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.8942   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    2.4284   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.8404   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    2.9966   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    2.4204   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.7520   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.3133    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.9438    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.0138    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    4.0189    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    3.2924    4.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    2.2875    3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    4.9760    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    3.9202    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    4.1129    3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  1  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
 19 27  1  0  0  0  0
 28 29  1  0  0  0  0
  7 28  2  0  0  0  0
 15 16  1  0  0  0  0
 29 30  1  0  0  0  0
 15 12  2  0  0  0  0
 30 31  2  0  0  0  0
  8 16  2  0  0  0  0
 31 33  1  0  0  0  0
 12 11  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11  9  2  0  0  0  0
 35 36  2  3  0  0  0
  7  5  1  0  0  0  0
 36 37  1  0  0  0  0
 28 39  1  0  0  0  0
 36 38  1  0  0  0  0
 39  3  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
  8  7  1  0  0  0  0
 19 21  1  0  0  0  0
  9  8  1  0  0  0  0
 21 22  1  0  0  0  0
 39 40  2  0  0  0  0
 22 23  1  0  0  0  0
 15 27  1  0  0  0  0
 23 24  2  3  0  0  0
  5  6  2  0  0  0  0
 24 25  1  0  0  0  0
 16 17  1  0  0  0  0
 24 26  1  0  0  0  0
 11 46  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
  4 44  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 10 45  1  0  0  0  0
 30 68  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C2O[C@@](C([H])=C([H])C2=C1C1=C(C(=O)C(OC([H])([H])[H])=C([H])C1=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O6/c1-21(2)11-9-13-23(5)14-15-24-30(26(35)19-28(38-7)32(24)37)31-25-16-18-34(6,17-10-12-22(3)4)40-33(25)29(39-8)20-27(31)36/h11-12,14,16,18-20,36H,9-10,13,15,17H2,1-8H3/b23-14+/t34-/m0/s1

> <INCHI_KEY>
AORYWSYWEOYHNS-PUTAPQLPSA-N

> <FORMULA>
C34H42O6

> <MOLECULAR_WEIGHT>
546.704

> <EXACT_MASS>
546.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.0418515955612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
7.733836508666668

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.66334827125884

> <JCHEM_PKA_STRONGEST_BASIC>
-4.461227699016773

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
166.12390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    1.9031   -5.9846   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -5.8181   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.5764   -2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -4.5387   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -3.2889   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -3.3249   -1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.0200   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.7736   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.3377   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873   -1.0687   -4.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.8284   -2.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.5890   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    2.7205   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    3.8806   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.1417   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -0.0327   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -0.4294    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.1934    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    1.3012    1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3876    2.4306    2.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.7261    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    1.6988    2.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.5387    3.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    3.8762    4.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    4.8294    2.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212    4.5422    5.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    1.8996    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.0166   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.7883   -3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -0.2060   -2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    1.0264   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    2.1224   -1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    1.4101   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    1.3434    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.7569    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.8988    2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    3.1338    3.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    4.0306    2.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -3.2979   -2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -3.2889   -3.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -7.0575   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212   -5.6192   -3.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -5.5052   -4.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019   -5.4457   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.7179   -4.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    1.1733   -3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837    4.7529   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    3.9712   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    3.9002   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.2255    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -0.1171    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    3.3373    2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.7254    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.1386    3.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -0.0904    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    0.2666    3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890    1.0986    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    2.2927    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.9616    4.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607    4.3348    1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    5.5048    2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    5.4330    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    5.2640    5.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    5.0720    5.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1050    3.8247    6.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437   -0.0476   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -1.0462   -3.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -0.8942   -1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    2.4284   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.8404   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    2.9966   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    2.4204   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.7520   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041    0.3133    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.9438    1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.0138    2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    4.0189    3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    3.2924    4.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    2.2875    3.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    4.9760    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    3.9202    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    4.1129    3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 17 18  2  0
 19 20  1  1
  9 10  1  0
 18 19  1  0
 12 13  1  0
 19 27  1  0
 28 29  1  0
  7 28  2  0
 15 16  1  0
 29 30  1  0
 15 12  2  0
 30 31  2  0
  8 16  2  0
 31 33  1  0
 12 11  1  0
 33 34  1  0
 34 35  1  0
 11  9  2  0
 35 36  2  3
  7  5  1  0
 36 37  1  0
 28 39  1  0
 36 38  1  0
 39  3  1  0
 31 32  1  0
  3  4  2  0
  2  1  1  0
  4  5  1  0
 13 14  1  0
  8  7  1  0
 19 21  1  0
  9  8  1  0
 21 22  1  0
 39 40  2  0
 22 23  1  0
 15 27  1  0
 23 24  2  3
  5  6  2  0
 24 25  1  0
 16 17  1  0
 24 26  1  0
 11 46  1  0
 17 50  1  0
 18 51  1  0
  4 44  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 29 66  1  0
 29 67  1  0
 10 45  1  0
 30 68  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.903  -5.985  -3.659  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.122  -5.818  -2.479  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.515  -4.576  -2.335  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.698  -4.539  -1.784  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.433  -3.289  -1.563  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.529  -3.325  -1.015  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.800  -2.020  -2.019  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.586  -0.774  -1.862  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.376  -0.338  -2.939  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.387  -1.069  -4.099  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.128   0.828  -2.854  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.100   1.589  -1.685  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.875   2.720  -1.733  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.276   3.881  -1.160  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.367   1.142  -0.574  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.594  -0.033  -0.659  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.804  -0.429   0.509  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.023   0.193   1.670  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.040   1.301   1.822  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.388   2.431   2.628  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.303   0.726   2.510  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.477   1.699   2.705  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.359   2.539   3.949  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.476   3.876   4.067  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.764   4.829   2.940  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.321   4.542   5.410  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.419   1.900   0.567  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.437  -2.017  -2.560  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.158  -0.788  -3.080  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.094  -0.206  -2.051  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.083   1.026  -1.503  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.105   2.122  -1.836  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.138   1.410  -0.478  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.603   1.343   0.957  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.648   1.757   1.958  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.697   2.899   2.672  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.803   3.134   3.667  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.712   4.031   2.563  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.195  -3.298  -2.717  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.347  -3.289  -3.143  0.00  0.00           O+0
HETATM   41  H   UNK     0       1.969  -7.058  -3.864  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.921  -5.619  -3.499  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.441  -5.505  -4.529  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.202  -5.446  -1.471  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.083  -0.718  -4.681  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.729   1.173  -3.690  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.684   4.753  -1.681  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.553   3.971  -0.107  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.188   3.900  -1.286  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.074  -1.226   0.438  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.472  -0.117   2.554  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.000   3.337   2.617  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.430   2.725   2.181  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.200   2.139   3.667  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.687  -0.090   1.882  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.034   0.267   3.471  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.389   1.099   2.824  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.627   2.293   1.801  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.174   1.962   4.856  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.961   4.335   1.987  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.914   5.505   2.794  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.647   5.433   3.175  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.498   5.264   5.381  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.241   5.072   5.679  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.105   3.825   6.208  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.444  -0.048  -3.446  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.743  -1.046  -3.972  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.883  -0.894  -1.743  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.552   2.428  -0.943  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.372   1.840  -2.593  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.642   2.997  -2.219  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.504   2.420  -0.702  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.012   0.752  -0.570  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.304   0.313   1.190  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.695   1.944   1.058  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.430   1.014   2.113  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.384   4.019   3.387  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.385   3.292   4.666  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.496   2.288   3.727  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.242   4.976   2.405  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.013   3.920   1.732  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.131   4.113   3.487  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    2   39    4                                                  
CONECT    4    3    5   44                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7   28    5    8                                                  
CONECT    8   16    7    9                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9   45                                                       
CONECT   11   12    9   46                                                  
CONECT   12   13   15   11                                                  
CONECT   13   12   14                                                       
CONECT   14   13   47   48   49                                             
CONECT   15   16   12   27                                                  
CONECT   16   15    8   17                                                  
CONECT   17   18   16   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   20   18   27   21                                             
CONECT   20   19   52   53   54                                             
CONECT   21   19   22   55   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   59                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   60   61   62                                             
CONECT   26   24   63   64   65                                             
CONECT   27   19   15                                                       
CONECT   28   29    7   39                                                  
CONECT   29   28   30   66   67                                             
CONECT   30   29   31   68                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   69   70   71                                             
CONECT   33   31   34   72   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34   36   76                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   77   78   79                                             
CONECT   38   36   80   81   82                                             
CONECT   39   28    3   40                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    1.9031   -5.9846   -3.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -5.8181   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -4.5764   -2.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -4.5387   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -3.2889   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -3.3249   -1.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.0200   -2.0187 C   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

C₃₄H₄₂O₆

Average Mass

546.7040 Da

Monoisotopic Mass

546.29814 Da

IUPAC Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

Traditional Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(2S)-6-hydroxy-8-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-5-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C2O[C@@](C([H])=C([H])C2=C1C1=C(C(=O)C(OC([H])([H])[H])=C([H])C1=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H42O6/c1-21(2)11-9-13-23(5)14-15-24-30(26(35)19-28(38-7)32(24)37)31-25-16-18-34(6,17-10-12-22(3)4)40-33(25)29(39-8)20-27(31)36/h11-12,14,16,18-20,36H,9-10,13,15,17H2,1-8H3/b23-14+/t34-/m0/s1

InChI Key

AORYWSYWEOYHNS-PUTAPQLPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aplidium scabellum	JEOL database	Chan, S. T. S., et al, J. Org. Chem. 76, 9151 (2011)

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	6.08	ALOGPS
logP	7.73	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.66	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.12 m³·mol⁻¹	ChemAxon
Polarizability	62.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Chan, S. T. S., et al. (2011). Chan, S. T. S., et al, J. Org. Chem. 76, 9151 (2011). J. Org. Chem..

Showing NP-Card for scabellone A (NP0040954)

MOL for NP0040954 (scabellone A)

3D MOL for NP0040954 (scabellone A)

3D SDF for NP0040954 (scabellone A)

3D-SDF for NP0040954 (scabellone A)

PDB for NP0040954 (scabellone A)

3D PDB for NP0040954 (scabellone A)

SMILES for NP0040954 (scabellone A)

INCHI for NP0040954 (scabellone A)

Structure for NP0040954 (scabellone A)

3D Structure for NP0040954 (scabellone A)