NP-MRD: Showing NP-Card for (E)-cadiolide H (NP0037094)

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Record Information

Version

2.0

Created at

2021-06-20 20:05:55 UTC

Updated at

2021-06-30 00:09:06 UTC

NP-MRD ID

NP0037094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-cadiolide H

Provided By

JEOL Database JEOL Logo

Description

(5E)-4-(3,5-dibromo-4-hydroxyphenyl)-3-[(S)-(3,5-dibromo-4-methoxyphenyl)(hydroxy)methyl]-5-[(4-methoxyphenyl)methylidene]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. (E)-cadiolide H is found in Synoicum sp. (E)-cadiolide H was first documented in 2012 (Won, T. H., et al.). Based on a literature review very few articles have been published on (5E)-4-(3,5-dibromo-4-hydroxyphenyl)-3-[(S)-(3,5-dibromo-4-methoxyphenyl)(hydroxy)methyl]-5-[(4-methoxyphenyl)methylidene]-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122053D          

 54 57  0  0  0  0            999 V2000
   -2.9265   -1.1570   -4.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1362   -4.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.7387   -3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.5546   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -3.0874   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -2.7989   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -3.2821   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.6398    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122053D          

 54 57  0  0  0  0            999 V2000
   -2.9265   -1.1570   -4.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1362   -4.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2471   -0.5472   -5.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -2.1740   -4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.7166   -3.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.7894   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -3.7079   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -4.2560   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.5357    4.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.1699    4.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.4229    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    4.7829    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    4.0339    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    3.0204    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.0520    4.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.3850    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.6732   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    0.7056   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -1.7910   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.8687   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  3 36  2  0  0  0  0
  7  6  1  0  0  0  0
 36 35  1  0  0  0  0
 35  6  2  0  0  0  0
 10 12  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 12 25  2  0  0  0  0
  3  2  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 25  8  1  0  0  0  0
 13 15  1  0  0  0  0
 28 30  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  2  0  0  0  0
 15 24  2  0  0  0  0
 30 32  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  2  0  0  0  0
 32 34  2  0  0  0  0
 19 17  1  0  0  0  0
 34 26  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
  8  9  1  0  0  0  0
 22 23  1  0  0  0  0
  5  4  2  0  0  0  0
 20 21  1  0  0  0  0
  8  7  2  0  0  0  0
 32 33  1  0  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
  7 42  1  0  0  0  0
 27 50  1  0  0  0  0
 34 52  1  0  0  0  0
  5 41  1  0  0  0  0
  4 40  1  0  0  0  0
 36 54  1  0  0  0  0
 35 53  1  0  0  0  0
 31 51  1  0  0  0  0
 13 43  1  1  0  0  0
 14 44  1  0  0  0  0
 24 49  1  0  0  0  0
 16 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Br)C([H])=C(C([H])=C1Br)C1=C(C(=O)O\C1=C(/[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(O[H])C1=C([H])C(Br)=C(OC([H])([H])[H])C(Br)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H18Br4O6/c1-34-15-5-3-12(4-6-15)7-20-21(13-8-16(27)24(32)17(28)9-13)22(26(33)36-20)23(31)14-10-18(29)25(35-2)19(30)11-14/h3-11,23,31-32H,1-2H3/b20-7+/t23-/m0/s1

> <INCHI_KEY>
PFYWKGUTCUHXDB-NOMSGPFMSA-N

> <FORMULA>
C26H18Br4O6

> <MOLECULAR_WEIGHT>
746.04

> <EXACT_MASS>
741.78369

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
55.57384745032301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-4-(3,5-dibromo-4-hydroxyphenyl)-3-[(S)-(3,5-dibromo-4-methoxyphenyl)(hydroxy)methyl]-5-[(4-methoxyphenyl)methylidene]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.2309811239999995

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.4194293966587

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.38382697337111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.490299583530554

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
151.96869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-4-(3,5-dibromo-4-hydroxyphenyl)-3-[(S)-(3,5-dibromo-4-methoxyphenyl)(hydroxy)methyl]-5-[(4-methoxyphenyl)methylidene]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.9265   -1.1570   -4.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1362   -4.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.7387   -3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.5546   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -3.0874   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -2.7989   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -3.2821   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.6398    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -3.2306    1.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -2.3216    2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -2.4619    3.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.1319    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.0741    3.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5737    0.4986    3.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    1.0431    3.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    2.2605    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    3.2682    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    4.8898    1.7977 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    3.0732    2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    4.0753    2.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    3.9554    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.8807    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913    1.5688    4.0922 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.8728    3.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.3597    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.4334    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -0.5895    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    0.2576   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -0.0270   -0.0276 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    1.2682   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    2.0914   -1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    1.4271   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.7849   -1.9600 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.5828   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -2.0163   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.4911   -3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.5472   -5.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -2.1740   -4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.7166   -3.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.7894   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -3.7079   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -4.2560   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.5357    4.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.1699    4.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.4229    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    4.7829    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    4.0339    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    3.0204    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.0520    4.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.3850    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.6732   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    0.7056   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -1.7910   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.8687   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3 36  2  0
  7  6  1  0
 36 35  1  0
 35  6  2  0
 10 12  1  0
 30 31  1  0
 26 27  2  0
 28 29  1  0
 12 25  2  0
  3  2  1  0
 27 28  1  0
 12 13  1  0
 25  8  1  0
 13 15  1  0
 28 30  2  0
 13 14  1  0
 10 11  2  0
 15 24  2  0
 30 32  1  0
 24 22  1  0
 22 19  2  0
 32 34  2  0
 19 17  1  0
 34 26  1  0
 17 16  2  0
 16 15  1  0
 25 26  1  0
 17 18  1  0
  6  5  1  0
 19 20  1  0
  8  9  1  0
 22 23  1  0
  5  4  2  0
 20 21  1  0
  8  7  2  0
 32 33  1  0
  4  3  1  0
  2  1  1  0
  7 42  1  0
 27 50  1  0
 34 52  1  0
  5 41  1  0
  4 40  1  0
 36 54  1  0
 35 53  1  0
 31 51  1  0
 13 43  1  1
 14 44  1  0
 24 49  1  0
 16 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.926  -1.157  -4.710  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.504  -1.136  -4.673  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.913  -1.739  -3.598  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.551  -2.555  -2.663  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.832  -3.087  -1.587  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.527  -2.799  -1.433  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.258  -3.282  -0.263  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.408  -2.640   0.907  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.165  -3.231   1.914  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.172  -2.322   2.928  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.759  -2.462   3.991  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.380  -1.132   2.592  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.278  -0.074   3.639  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.574   0.499   3.829  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.281   1.043   3.396  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.661   2.260   2.806  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.280   3.268   2.567  0.00  0.00           C+0
HETATM   18 Br   UNK     0       0.340   4.890   1.798  0.00  0.00          Br+0
HETATM   19  C   UNK     0      -1.626   3.073   2.898  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.542   4.075   2.699  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.155   3.955   1.413  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.006   1.881   3.525  0.00  0.00           C+0
HETATM   23 Br   UNK     0      -3.791   1.569   4.092  0.00  0.00          Br+0
HETATM   24  C   UNK     0      -1.064   0.873   3.764  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.917  -1.360   1.358  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.055  -0.433   0.619  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.337  -0.590   0.655  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.159   0.258  -0.093  0.00  0.00           C+0
HETATM   29 Br   UNK     0      -4.032  -0.027  -0.028  0.00  0.00          Br+0
HETATM   30  C   UNK     0      -1.598   1.268  -0.875  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.417   2.091  -1.604  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.210   1.427  -0.906  0.00  0.00           C+0
HETATM   33 Br   UNK     0       0.587   2.785  -1.960  0.00  0.00          Br+0
HETATM   34  C   UNK     0       0.617   0.583  -0.163  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.175  -2.016  -2.392  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.456  -1.491  -3.468  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.247  -0.547  -5.560  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.299  -2.174  -4.871  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.356  -0.717  -3.804  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.608  -2.789  -2.738  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.350  -3.708  -0.859  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.724  -4.256  -0.397  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.002  -0.536   4.597  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.100  -0.170   4.310  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.704   2.423   2.537  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.862   4.783   1.304  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.418   4.034   0.607  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.715   3.020   1.321  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.380  -0.052   4.244  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.779  -1.385   1.250  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.847   2.673  -2.141  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.697   0.706  -0.202  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.235  -1.791  -2.301  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.962  -0.869  -4.202  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3   36    2    4                                                  
CONECT    4    5    3   40                                                  
CONECT    5    6    4   41                                                  
CONECT    6    7   35    5                                                  
CONECT    7    6    8   42                                                  
CONECT    8   25    9    7                                                  
CONECT    9   10    8                                                       
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   25   13                                                  
CONECT   13   12   15   14   43                                             
CONECT   14   13   44                                                       
CONECT   15   13   24   16                                                  
CONECT   16   17   15   45                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   22   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   46   47   48                                             
CONECT   22   24   19   23                                                  
CONECT   23   22                                                            
CONECT   24   15   22   49                                                  
CONECT   25   12    8   26                                                  
CONECT   26   27   34   25                                                  
CONECT   27   26   28   50                                                  
CONECT   28   29   27   30                                                  
CONECT   29   28                                                            
CONECT   30   31   28   32                                                  
CONECT   31   30   51                                                       
CONECT   32   30   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   26   52                                                  
CONECT   35   36    6   53                                                  
CONECT   36    3   35   54                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   24                                                            
CONECT   50   27                                                            
CONECT   51   31                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -2.9265   -1.1570   -4.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.1362   -4.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.7387   -3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.5546   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -3.0874   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -2.7989   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -3.2821   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -2.6398    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -3.2306    1.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -2.3216    2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -2.4619    3.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.1319    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.0741    3.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5737    0.4986    3.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    1.0431    3.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    2.2605    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    3.2682    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    4.8898    1.7977 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    3.0732    2.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421    4.0753    2.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    3.9554    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.8807    3.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913    1.5688    4.0922 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.8728    3.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.3597    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.4334    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -0.5895    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    0.2576   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -0.0270   -0.0276 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    1.2682   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    2.0914   -1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    1.4271   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    2.7849   -1.9600 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.5828   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -2.0163   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -1.4911   -3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.5472   -5.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -2.1740   -4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.7166   -3.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -2.7894   -2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -3.7079   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -4.2560   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.5357    4.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.1699    4.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.4229    2.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    4.7829    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    4.0339    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    3.0204    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.0520    4.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -1.3850    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    2.6732   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    0.7056   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -1.7910   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.8687   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3 36  2  0
  7  6  1  0
 36 35  1  0
 35  6  2  0
 10 12  1  0
 30 31  1  0
 26 27  2  0
 28 29  1  0
 12 25  2  0
  3  2  1  0
 27 28  1  0
 12 13  1  0
 25  8  1  0
 13 15  1  0
 28 30  2  0
 13 14  1  0
 10 11  2  0
 15 24  2  0
 30 32  1  0
 24 22  1  0
 22 19  2  0
 32 34  2  0
 19 17  1  0
 34 26  1  0
 17 16  2  0
 16 15  1  0
 25 26  1  0
 17 18  1  0
  6  5  1  0
 19 20  1  0
  8  9  1  0
 22 23  1  0
  5  4  2  0
 20 21  1  0
  8  7  2  0
 32 33  1  0
  4  3  1  0
  2  1  1  0
  7 42  1  0
 27 50  1  0
 34 52  1  0
  5 41  1  0
  4 40  1  0
 36 54  1  0
 35 53  1  0
 31 51  1  0
 13 43  1  1
 14 44  1  0
 24 49  1  0
 16 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₁₈Br₄O₆

Average Mass

746.0400 Da

Monoisotopic Mass

741.78369 Da

IUPAC Name

(5E)-4-(3,5-dibromo-4-hydroxyphenyl)-3-[(S)-(3,5-dibromo-4-methoxyphenyl)(hydroxy)methyl]-5-[(4-methoxyphenyl)methylidene]-2,5-dihydrofuran-2-one

Traditional Name

(5E)-4-(3,5-dibromo-4-hydroxyphenyl)-3-[(S)-(3,5-dibromo-4-methoxyphenyl)(hydroxy)methyl]-5-[(4-methoxyphenyl)methylidene]furan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(Br)C([H])=C(C([H])=C1Br)C1=C(C(=O)O\C1=C(/[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(O[H])C1=C([H])C(Br)=C(OC([H])([H])[H])C(Br)=C1[H]

InChI Identifier

InChI=1S/C26H18Br4O6/c1-34-15-5-3-12(4-6-15)7-20-21(13-8-16(27)24(32)17(28)9-13)22(26(33)36-20)23(31)14-10-18(29)25(35-2)19(30)11-14/h3-11,23,31-32H,1-2H3/b20-7+/t23-/m0/s1

InChI Key

PFYWKGUTCUHXDB-NOMSGPFMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Synoicum sp.	JEOL database	Won, T. H., et al, J. Nat. Prod. 75, 2055 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
2-halophenol
2-bromophenol
Alkyl aryl ether
Bromobenzene
Phenol
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
2-furanone
Enol ester
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organobromide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.69	ALOGPS
logP	7.23	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.97 m³·mol⁻¹	ChemAxon
Polarizability	55.57 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71533178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Won, T. H., et al. (2012). Won, T. H., et al, J. Nat. Prod. 75, 2055 (2012). J. Nat. Prod..

Showing NP-Card for (E)-cadiolide H (NP0037094)

MOL for NP0037094 ((E)-cadiolide H)

3D MOL for NP0037094 ((E)-cadiolide H)

3D SDF for NP0037094 ((E)-cadiolide H)

3D-SDF for NP0037094 ((E)-cadiolide H)

PDB for NP0037094 ((E)-cadiolide H)

3D PDB for NP0037094 ((E)-cadiolide H)

SMILES for NP0037094 ((E)-cadiolide H)

INCHI for NP0037094 ((E)-cadiolide H)

Structure for NP0037094 ((E)-cadiolide H)

3D Structure for NP0037094 ((E)-cadiolide H)