NP-MRD: Showing NP-Card for Demethylbisorbibutenolide (NP0006993)

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Record Information

Version

2.0

Created at

2020-12-09 03:54:34 UTC

Updated at

2021-07-15 16:56:21 UTC

NP-MRD ID

NP0006993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Demethylbisorbibutenolide

Provided By

NPAtlas

Description

Demethylbisorbibutenolide is found in Trichoderma. Demethylbisorbibutenolide was first documented in 2007 (PMID: 17420582). Based on a literature review very few articles have been published on Demethylbisorbibutenolide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

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M  END


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   -0.5742   -0.7674   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.2578   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -2.1243   -2.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -0.8592   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -1.2693   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416   -0.7328    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1907   -0.1912    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.2069   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.6642   -2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -0.9957   -0.7189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3579   -1.3575    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.1392    1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -0.7486    1.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8855   -1.6898    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    0.1765    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1710   -1.6405    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -0.1514    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -0.5457   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.7684   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.3721    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    4.0537   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    2.5712   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    2.6165   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    1.8920    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.5706    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    3.3443    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    2.1876   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.6989    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.7721   -3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.1505    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -1.9546   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -0.0675    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788   -1.5535   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0927    0.8559    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -0.3577    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499   -0.6382    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -1.5176   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -2.4915    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -2.1472    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -1.0888    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.8737    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 30  8  1  0  0  0  0
 17 10  1  0  0  0  0
 33 19  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  8 43  1  6  0  0  0
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 18 51  1  0  0  0  0
 19 52  1  1  0  0  0
 22 53  1  0  0  0  0
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 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)[C@]2([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])([C@@]2([H])C(=O)C([H])=C([H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]1(OC(=O)C(=C1O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O8/c1-6-8-10-12-15(28)17-19-22(30)18(16(29)13-11-9-7-2)20(26(4,34)24(19)32)21(17)27(5)23(31)14(3)25(33)35-27/h6-13,17,19-21,29,31,34H,1-5H3/b8-6+,9-7+,12-10?,13-11+,18-16-/t17-,19+,20+,21+,26-,27-/m0/s1

> <INCHI_KEY>
DHTXVJWDGPADRT-BXBFBQPFSA-N

> <FORMULA>
C27H30O8

> <MOLECULAR_WEIGHT>
482.529

> <EXACT_MASS>
482.194067926

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.08759475522105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,5Z,7R)-7-[(4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-methylbicyclo[2.2.2]octane-2,6-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.3194190689999994

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.307202940170484

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1541550524089415

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7092772721542664

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
135.3459

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,5Z,7R)-7-[(4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-methylbicyclo[2.2.2]octane-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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    0.5648    2.9151   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1209   -1.2693   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7151   -1.2069   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3579   -1.3575    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.1392    1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -0.7486    1.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8855   -1.6898    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3150   -2.9895   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4335   -2.7410   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -1.6405    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -0.1514    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -0.5457   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.7684   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7069   -1.5176   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2722    0.8737    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
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 25 26  2  0
 26 27  1  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  1
 30  8  1  0
 17 10  1  0
 33 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  6
  9 44  1  1
 11 45  1  0
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 11 47  1  0
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 16 50  1  0
 18 51  1  0
 19 52  1  1
 22 53  1  0
 23 54  1  0
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 27 58  1  0
 27 59  1  0
 27 60  1  0
 30 61  1  6
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.454  -3.605  -0.547  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.222  -2.701  -0.648  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.269  -1.633   0.277  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.206  -0.818   0.248  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.219  -0.058   0.223  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.142   0.776   0.201  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.073   1.804   0.975  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.957   0.562  -0.723  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.728   1.139  -0.184  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.252   2.555  -0.555  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.565   2.915  -1.970  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.745   3.392   0.421  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.387   3.697   1.313  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.201   4.336   2.361  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.571   3.161   0.738  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.926   3.021   1.349  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.217   2.525  -0.420  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.173   2.009  -1.204  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.408   0.167   0.057  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.574  -0.767  -1.081  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.758  -1.258  -1.454  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.803  -2.124  -2.540  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.889  -0.859  -0.676  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.121  -1.269  -0.893  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.142  -0.733   0.028  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.425  -0.966   0.037  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.191  -0.191   1.185  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.715  -1.207  -1.683  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.779  -1.664  -2.809  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.804  -0.996  -0.719  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.358  -1.357   0.664  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.989  -2.139   1.356  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.137  -0.749   1.200  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.886  -1.690   1.729  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.444   0.177   2.262  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.605  -4.216  -1.420  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.315  -2.990  -0.262  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.231  -4.232   0.359  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.434  -2.741  -1.287  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.171  -1.641   0.854  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.558  -0.151   1.465  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.052  -0.546  -1.089  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.234   0.768  -1.758  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.055   1.372   0.944  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.576   4.054  -2.020  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.183   2.571  -2.685  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.602   2.616  -2.248  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.145   1.892   1.389  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.663   3.571   0.780  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.919   3.344   2.414  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.185   2.188  -1.160  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.288   0.699   0.406  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.296  -1.772  -3.401  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.765  -0.151   0.173  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.404  -1.955  -1.661  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.800  -0.068   0.841  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.879  -1.554  -0.649  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.093   0.856   0.911  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.505  -0.358   2.083  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.150  -0.638   1.333  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.707  -1.518  -0.988  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.161  -2.491   1.062  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.469  -2.147   2.672  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.750  -1.089   2.096  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.272   0.874   2.328  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30   43                                             
CONECT    9    8   10   19   44                                             
CONECT   10    9   11   12   17                                             
CONECT   11   10   45   46   47                                             
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   48   49   50                                             
CONECT   17   15   18   10                                                  
CONECT   18   17   51                                                       
CONECT   19    9   20   33   52                                             
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   53                                                       
CONECT   23   21   24   54                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   27   57                                                  
CONECT   27   26   58   59   60                                             
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31    8   61                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   19                                             
CONECT   34   33   62   63   64                                             
CONECT   35   33   65                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   30                                                            
CONECT   62   34                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
    7.4535   -3.6049   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -2.7015   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688   -1.6325    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.8176    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189   -0.0584    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.7755    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    1.8042    0.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    0.5616   -0.7234 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7284    1.1389   -0.1843 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2523    2.5549   -0.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5648    2.9151   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    3.3920    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    3.6973    1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    4.3364    2.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    3.1612    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    3.0209    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    2.5249   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    2.0087   -1.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.1674    0.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5742   -0.7674   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578   -1.2578   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -2.1243   -2.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -0.8592   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1209   -1.2693   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416   -0.7328    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4245   -0.9663    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907   -0.1912    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.2069   -1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -1.6642   -2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -0.9957   -0.7189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3579   -1.3575    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -2.1392    1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -0.7486    1.2003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8855   -1.6898    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    0.1765    2.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -4.2162   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -2.9895   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -4.2320    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335   -2.7410   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -1.6405    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -0.1514    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -0.5457   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.7684   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.3721    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    4.0537   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    2.5712   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    2.6165   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    1.8920    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    3.5706    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    3.3443    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    2.1876   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.6989    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.7721   -3.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.1505    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -1.9546   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -0.0675    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788   -1.5535   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0927    0.8559    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053   -0.3577    2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499   -0.6382    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -1.5176   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -2.4915    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -2.1472    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -1.0888    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.8737    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  1
 30  8  1  0
 17 10  1  0
 33 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  6
  9 44  1  1
 11 45  1  0
 11 46  1  0
 11 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  1
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 27 60  1  0
 30 61  1  6
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₈

Average Mass

482.5290 Da

Monoisotopic Mass

482.19407 Da

IUPAC Name

(1R,3S,4S,5Z,7R)-7-[(4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-methylbicyclo[2.2.2]octane-2,6-dione

Traditional Name

(1R,3S,4S,5Z,7R)-7-[(4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-3-methylbicyclo[2.2.2]octane-2,6-dione

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C(=O)[C@@H]1[C@H]([C@H]2\C(=C(\O)/C=C/C=C/C)C(=O)[C@@H]1C(=O)[C@@]2(C)O)[C@]1(C)OC(=O)C(C)=C1O

InChI Identifier

InChI=1S/C27H30O8/c1-6-8-10-12-15(28)17-19-22(30)18(16(29)13-11-9-7-2)20(26(4,34)24(19)32)21(17)27(5)23(31)14(3)25(33)35-27/h6-13,17,19-21,29,31,34H,1-5H3/b8-6+,9-7+,12-10+,13-11+,18-16-/t17-,19+,20+,21+,26-,27-/m0/s1

InChI Key

DHTXVJWDGPADRT-BXBFBQPFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma	NPAtlas	17420582

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	3.11	ALOGPS
logP	3.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.35 m³·mol⁻¹	ChemAxon
Polarizability	51.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA016513

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438256

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Washida K, Abe N, Sugiyama Y, Hirota A: Novel DPPH radical scavengers, demethylbisorbibutenolide and trichopyrone, from a fungus. Biosci Biotechnol Biochem. 2007 Apr;71(4):1052-7. doi: 10.1271/bbb.60711. Epub 2007 Apr 7. [PubMed:17420582 ]

Showing NP-Card for Demethylbisorbibutenolide (NP0006993)

MOL for NP0006993 (Demethylbisorbibutenolide)

3D MOL for NP0006993 (Demethylbisorbibutenolide)

3D SDF for NP0006993 (Demethylbisorbibutenolide)

3D-SDF for NP0006993 (Demethylbisorbibutenolide)

PDB for NP0006993 (Demethylbisorbibutenolide)

3D PDB for NP0006993 (Demethylbisorbibutenolide)

SMILES for NP0006993 (Demethylbisorbibutenolide)

INCHI for NP0006993 (Demethylbisorbibutenolide)

Structure for NP0006993 (Demethylbisorbibutenolide)

3D Structure for NP0006993 (Demethylbisorbibutenolide)