NP-MRD: Showing NP-Card for macrophyllidimer A (NP0029928)

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Record Information

Version

2.0

Created at

2021-06-19 21:25:25 UTC

Updated at

2021-06-29 23:57:36 UTC

NP-MRD ID

NP0029928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

macrophyllidimer A

Provided By

JEOL Database JEOL Logo

Description

macrophyllidimer A is found in Inula macrophylla. macrophyllidimer A was first documented in 2000 (Duh, C.-Y., et al.). Based on a literature review very few articles have been published on Macrophyllidimer A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123253D          

 74 78  0  0  0  0            999 V2000
   -5.1161   -0.8964   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.8492   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.8618   -1.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7773   -3.0732   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0921   -2.9781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3675   -1.8834   -3.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7139   -1.0550   -4.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.0586   -4.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.4703   -5.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.8569   -3.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.0057   -2.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6486   -0.7807   -1.8671 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0435   -0.9062   -1.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928   -1.8134   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -2.8173    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -1.3873    0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.1730    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9391    0.7878    1.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6808    1.3506    2.2080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0990    0.2655    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    2.5570    3.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0282    3.4222    3.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1357    3.9210    2.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6297    1.7925    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.3597   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.3851   -0.6787 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6434   -3.0977   -1.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0935   -3.0700    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -4.3945    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1461    3.2694    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    1.2661    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.7169    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.8110    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.7481   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    0.9311   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -3.2695   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -4.0842   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.4040   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -4.8771    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -5.0417   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -2.8335    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.7380    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.4657    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 41  1  0  0  0  0
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  2 37  1  0  0  0  0
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  6 43  1  6  0  0  0
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  4 40  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -5.1161   -0.8964   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.8492   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.8618   -1.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7773   -3.0732   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0921   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.8834   -3.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7139   -1.0550   -4.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.0586   -4.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.4703   -5.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.8569   -3.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6486   -0.7807   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.9062   -1.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928   -1.8134   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -2.8173    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -1.3873    0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.1730    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9391    0.7878    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    1.3506    2.2080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0990    0.2655    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    2.5570    3.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    3.4222    3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    3.9210    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 65  1  0
 18 50  1  0
 18 51  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  6
 17 49  1  6
 28 66  1  6
 13 48  1  6
 20 52  1  0
 20 53  1  0
 20 54  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 30 67  1  0
 30 68  1  0
  5 41  1  0
  5 42  1  0
 31 69  1  1
  2 37  1  0
  1 35  1  0
  1 36  1  0
 33 70  1  0
 33 71  1  0
  6 43  1  6
  4 38  1  0
  4 39  1  0
  4 40  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
M  END


  Mrv1652306192123253D          

 74 78  0  0  0  0            999 V2000
   -5.1161   -0.8964   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.8492   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.8618   -1.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7773   -3.0732   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0921   -2.9781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3675   -1.8834   -3.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7139   -1.0550   -4.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.0586   -4.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.4703   -5.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.8569   -3.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.0057   -2.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6486   -0.7807   -1.8671 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0435   -0.9062   -1.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928   -1.8134   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -2.8173    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -1.3873    0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -0.1730    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9391    0.7878    1.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6808    1.3506    2.2080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0990    0.2655    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    2.5570    3.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0282    3.4222    3.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1357    3.9210    2.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5583    2.7868    1.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3697    2.1005    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    1.7925    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.3597   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.3851   -0.6787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794   -2.3244   -2.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -3.0977   -1.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7191   -2.3265   -0.8330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0935   -3.0700    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -4.3945    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -2.2319    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531   -1.7085   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -0.1015   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591    0.0165   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -3.8229   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -2.7613   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -3.5800   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.1334   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -0.8141   -3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -2.7281   -4.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -2.9181   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -2.1449   -3.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7425   -1.3218   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5699   -0.4471   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5230   -0.4869    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -0.2536    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    0.6804    3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    2.2040    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069    3.2067    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    4.2824    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    2.8700    4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.5344    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    4.5858    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    3.2694    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    1.2661    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.7169    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.8110    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.7481   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    0.9311   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -3.2695   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -4.0842   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.4040   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -4.8771    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -5.0417   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -2.8335    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.7380    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.4657    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 13 12  1  0  0  0  0
 23 24  1  0  0  0  0
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 17 28  1  0  0  0  0
  3  5  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
  6  5  1  0  0  0  0
 31  3  1  0  0  0  0
 19 18  1  0  0  0  0
 26 27  2  0  0  0  0
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 17 18  1  0  0  0  0
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 31 32  1  0  0  0  0
  3  2  1  1  0  0  0
  2  1  2  3  0  0  0
 33 32  2  3  0  0  0
  6 29  1  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 26 19  1  0  0  0  0
 14 15  2  0  0  0  0
 26 24  1  0  0  0  0
 29 10  2  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  6  7  1  0  0  0  0
 19 20  1  1  0  0  0
  8  9  2  0  0  0  0
 19 21  1  0  0  0  0
  3  4  1  0  0  0  0
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 32 34  1  0  0  0  0
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 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
  6 43  1  6  0  0  0
  4 38  1  0  0  0  0
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  4 40  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C(=C2C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=O)O[C@]2([H])C([H])([H])[C@@]3(C(=C([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O4/c1-7-29(5)15-25-21(13-23(29)17(2)3)19(27(31)33-25)10-11-20-22-14-24-18(4)9-8-12-30(24,6)16-26(22)34-28(20)32/h7,14,18,20,22-23,25-26H,1-2,8-13,15-16H2,3-6H3/t18-,20-,22+,23+,25+,26+,29-,30+/m0/s1

> <INCHI_KEY>
SVAWZKXVVXHIKP-NVYDOHQXSA-N

> <FORMULA>
C30H40O4

> <MOLECULAR_WEIGHT>
464.646

> <EXACT_MASS>
464.292659768

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.90035034761812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R,7aR)-3-{2-[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]ethyl}-6-ethenyl-6-methyl-5-(prop-1-en-2-yl)-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.188736518000001

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.248019199257385

> <JCHEM_PKA_STRONGEST_BASIC>
-6.679064049168737

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
134.4369

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R,7aR)-3-{2-[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]ethyl}-6-ethenyl-6-methyl-5-(prop-1-en-2-yl)-4,5,7,7a-tetrahydro-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -5.1161   -0.8964   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -0.8492   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.8618   -1.7301 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7773   -3.0732   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.0921   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.8834   -3.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7139   -1.0550   -4.7274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -1.0586   -4.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.4703   -5.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.8569   -3.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.0057   -2.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0435   -0.9062   -1.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928   -1.8134   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -2.8173    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6299   -0.1730    0.3359 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9391    0.7878    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    1.3506    2.2080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0990    0.2655    3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    2.5570    3.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    3.4222    3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    3.9210    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    2.7868    1.6237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3697    2.1005    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    1.7925    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.3597   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.3851   -0.6787 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0935   -3.0700    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1427   -2.2319    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8215   -2.7281   -4.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5208    1.6191    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8069    3.2067    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    4.2824    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    2.8700    4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.5344    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    4.5858    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    3.2694    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    1.2661    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.7169    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.8110    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9190   -1.4657    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 74  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      -5.116  -0.896  -0.705  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.801  -0.849  -0.959  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.946  -1.862  -1.730  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.777  -3.073  -2.217  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406  -1.092  -2.978  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.367  -1.883  -3.767  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.714  -1.055  -4.727  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.627  -1.059  -4.484  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.467  -0.470  -5.141  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.900  -1.857  -3.279  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.264  -2.006  -2.708  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.649  -0.781  -1.867  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.043  -0.906  -1.250  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.093  -1.813  -0.044  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.422  -2.817   0.131  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.055  -1.387   0.824  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.630  -0.173   0.336  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.939   0.788   1.479  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.681   1.351   2.208  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.099   0.266   3.142  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.161   2.557   3.061  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.028   3.422   3.611  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.136   3.921   2.481  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.558   2.787   1.624  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.370   2.100   2.304  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.630   1.793   1.187  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.647   1.360  -0.089  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.640   0.385  -0.679  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.279  -2.324  -2.872  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.643  -3.098  -1.651  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.719  -2.326  -0.833  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.094  -3.070   0.456  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.315  -4.394   0.529  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.143  -2.232   1.710  0.00  0.00           C+0
HETATM   35  H   UNK     0      -5.753  -1.708  -1.038  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.595  -0.102  -0.140  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.259   0.017  -0.574  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.162  -3.823  -2.723  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.549  -2.761  -2.931  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.287  -3.580  -1.391  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.963  -0.133  -2.668  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.230  -0.814  -3.651  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.821  -2.728  -4.296  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.310  -2.918  -2.105  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.988  -2.145  -3.519  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.897  -0.636  -1.080  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.622   0.106  -2.514  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.742  -1.322  -1.988  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.570  -0.447  -0.160  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.521   1.619   1.057  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.591   0.290   2.208  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.523  -0.487   2.595  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.896  -0.254   3.688  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.430   0.680   3.901  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.781   2.204   3.895  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.807   3.207   2.455  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.457   4.282   4.138  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.439   2.870   4.350  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.326   4.534   2.895  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.727   4.586   1.836  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.146   3.269   0.726  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.997   1.266   1.700  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.614   1.717   3.297  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.545   2.811   2.428  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.901   1.748  -0.782  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.178   0.931  -1.464  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.238  -3.269  -1.021  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.003  -4.084  -1.963  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.208  -1.404  -0.509  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.554  -4.877   1.472  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.278  -5.042  -0.341  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.357  -2.833   2.600  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.179  -1.738   1.873  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.919  -1.466   1.640  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    3    1   37                                                  
CONECT    3    5   31    2    4                                             
CONECT    4    3   38   39   40                                             
CONECT    5    3    6   41   42                                             
CONECT    6    5   29    7   43                                             
CONECT    7    8    6                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   29    8   11                                                  
CONECT   11   12   10   44   45                                             
CONECT   12   13   11   46   47                                             
CONECT   13   12   28   14   48                                             
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   28   18   16   49                                             
CONECT   18   19   17   50   51                                             
CONECT   19   18   26   20   21                                             
CONECT   20   19   52   53   54                                             
CONECT   21   22   19   55   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   24   22   59   60                                             
CONECT   24   23   26   25   61                                             
CONECT   25   24   62   63   64                                             
CONECT   26   27   19   24                                                  
CONECT   27   26   28   65                                                  
CONECT   28   17   27   13   66                                             
CONECT   29   30    6   10                                                  
CONECT   30   31   29   67   68                                             
CONECT   31   30    3   32   69                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   70   71                                                  
CONECT   34   32   72   73   74                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
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   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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   -2.4063   -1.0921   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6398    0.3851   -0.6787 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7191   -2.3265   -0.8330 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1427   -2.2319    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5912    0.2897    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.4869    2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956   -0.2536    3.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    0.6804    3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    2.2040    3.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069    3.2067    2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    4.2824    4.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    2.8700    4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.5344    2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    4.5858    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    3.2694    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    1.2661    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.7169    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.8110    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    1.7481   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    0.9311   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -3.2695   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -4.0842   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -1.4040   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541   -4.8771    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -5.0417   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -2.8335    2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -1.7380    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.4657    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 13 12  1  0
 23 24  1  0
 12 11  1  0
 17 28  1  0
  3  5  1  0
 31 30  1  0
 30 29  1  0
  6  5  1  0
 31  3  1  0
 19 18  1  0
 26 27  2  0
 27 28  1  0
 17 18  1  0
 28 13  1  0
 13 14  1  0
 31 32  1  0
  3  2  1  1
  2  1  2  3
 33 32  2  3
  6 29  1  0
 14 16  1  0
 17 16  1  0
 26 19  1  0
 14 15  2  0
 26 24  1  0
 29 10  2  0
 10  8  1  0
  8  7  1  0
  6  7  1  0
 19 20  1  1
  8  9  2  0
 19 21  1  0
  3  4  1  0
 24 25  1  0
 32 34  1  0
 10 11  1  0
 23 22  1  0
 27 65  1  0
 18 50  1  0
 18 51  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  6
 17 49  1  6
 28 66  1  6
 13 48  1  6
 20 52  1  0
 20 53  1  0
 20 54  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 30 67  1  0
 30 68  1  0
  5 41  1  0
  5 42  1  0
 31 69  1  1
  2 37  1  0
  1 35  1  0
  1 36  1  0
 33 70  1  0
 33 71  1  0
  6 43  1  6
  4 38  1  0
  4 39  1  0
  4 40  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₄

Average Mass

464.6460 Da

Monoisotopic Mass

464.29266 Da

IUPAC Name

(5R,6R,7aR)-3-{2-[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]ethyl}-6-ethenyl-6-methyl-5-(prop-1-en-2-yl)-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

Traditional Name

(5R,6R,7aR)-3-{2-[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]ethyl}-6-ethenyl-6-methyl-5-(prop-1-en-2-yl)-4,5,7,7a-tetrahydro-1-benzofuran-2-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)C(=C2C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(=O)O[C@]2([H])C([H])([H])[C@@]3(C(=C([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O4/c1-7-29(5)15-25-21(13-23(29)17(2)3)19(27(31)33-25)10-11-20-22-14-24-18(4)9-8-12-30(24,6)16-26(22)34-28(20)32/h7,14,18,20,22-23,25-26H,1-2,8-13,15-16H2,3-6H3/t18-,20-,22+,23+,25+,26+,29-,30+/m0/s1

InChI Key

SVAWZKXVVXHIKP-NVYDOHQXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Inula macrophylla	JEOL database	Duh, C.-Y., et al, Tetrahedron Letts. 41, 1401 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Benzofuran
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Oxolane
Enoate ester
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.55	ALOGPS
logP	6.19	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.25	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.44 m³·mol⁻¹	ChemAxon
Polarizability	52.9 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101014000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Duh, C.-Y., et al. (2000). Duh, C.-Y., et al, Tetrahedron Letts. 41, 1401 (2000). Tetrahedron Lett.

Showing NP-Card for macrophyllidimer A (NP0029928)

MOL for NP0029928 (macrophyllidimer A)

3D MOL for NP0029928 (macrophyllidimer A)

3D SDF for NP0029928 (macrophyllidimer A)

3D-SDF for NP0029928 (macrophyllidimer A)

PDB for NP0029928 (macrophyllidimer A)

3D PDB for NP0029928 (macrophyllidimer A)

SMILES for NP0029928 (macrophyllidimer A)

INCHI for NP0029928 (macrophyllidimer A)

Structure for NP0029928 (macrophyllidimer A)

3D Structure for NP0029928 (macrophyllidimer A)