NP-MRD: Showing NP-Card for cadiolide D (NP0037088)

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Record Information

Version

2.0

Created at

2021-06-20 20:05:40 UTC

Updated at

2021-06-30 00:09:05 UTC

NP-MRD ID

NP0037088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cadiolide D

Provided By

JEOL Database JEOL Logo

Description

Cadiolide D belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. cadiolide D is found in Pseudodistoma antinboja. cadiolide D was first documented in 2012 (Wang, W., et al.). Based on a literature review very few articles have been published on Cadiolide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122053D          

 46 49  0  0  0  0            999 V2000
    1.5635   -3.0738    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.8622    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.0283   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.2409    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.3461   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.3819   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    2.3829   -2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.4725   -3.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    1.5687   -3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    1.7035   -5.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    0.5783   -2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -0.6515   -3.2111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.4872   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.1721    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.2927    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    2.0580    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    3.1338    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    4.1331    1.7396 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    3.4529    3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    4.5104    4.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    2.6903    3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    3.0948    5.5805 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    1.6169    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.1024    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.6634    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.2373    3.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.7796    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.7434    3.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -4.7949    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -6.0905    4.1956 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -4.8854    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -5.9115    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.9111    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -3.9696   -1.0425 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.8542    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    2.3206   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.0996   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    3.2454   -4.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    1.0003   -5.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -0.2786   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.8186    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    4.5578    5.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.0220    3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -3.6693    4.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -6.4943    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -2.0967    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  2  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
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  2 24  1  0  0  0  0
 19 20  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 17  1  0  0  0  0
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 14  4  1  0  0  0  0
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  2  1  2  0  0  0  0
 27 35  2  0  0  0  0
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 29 28  2  0  0  0  0
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 14 15  1  0  0  0  0
 29 30  1  0  0  0  0
  6 13  2  0  0  0  0
 31 32  1  0  0  0  0
  4  3  1  0  0  0  0
 33 34  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
 21 22  1  0  0  0  0
  5 36  1  0  0  0  0
 16 41  1  0  0  0  0
 23 43  1  0  0  0  0
 13 40  1  0  0  0  0
  8 38  1  0  0  0  0
  7 37  1  0  0  0  0
 20 42  1  0  0  0  0
 10 39  1  0  0  0  0
 35 46  1  0  0  0  0
 28 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5635   -3.0738    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.8622    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.0283   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.2409    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.3461   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.3819   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    2.3829   -2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.4725   -3.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    1.5687   -3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    1.7035   -5.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    0.5783   -2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -0.6515   -3.2111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.4872   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.1721    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.2927    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    2.0580    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    3.1338    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    4.1331    1.7396 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    3.4529    3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    4.5104    4.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    2.6903    3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    3.0948    5.5805 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    1.6169    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.1024    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.6634    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.2373    3.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.7796    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.7434    3.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -4.7949    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -6.0905    4.1956 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -4.8854    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -5.9115    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.9111    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -3.9696   -1.0425 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.8542    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    2.3206   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.0996   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8322   -0.2786   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0362    4.5578    5.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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 19 20  1  0
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 14  4  1  0
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M  END


  Mrv1652306202122053D          

 46 49  0  0  0  0            999 V2000
    1.5635   -3.0738    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.8622    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.0283   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.2409    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.3461   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.3819   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    2.3829   -2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2928    0.1721    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.2927    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    2.0580    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    3.1338    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0329    2.6903    3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    3.0948    5.5805 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    1.6169    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.1024    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  2  0  0  0  0
  3  2  1  0  0  0  0
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  4  5  2  0  0  0  0
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 20 42  1  0  0  0  0
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 35 46  1  0  0  0  0
 28 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Br)C([H])=C(\C([H])=C2/OC(=O)C(C(=O)C3=C([H])C(Br)=C(O[H])C(Br)=C3[H])=C2C2=C([H])C(Br)=C(O[H])C(Br)=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H11Br5O6/c25-12-3-9(1-2-17(12)30)4-18-19(10-5-13(26)22(32)14(27)6-10)20(24(34)35-18)21(31)11-7-15(28)23(33)16(29)8-11/h1-8,30,32-33H/b18-4-

> <INCHI_KEY>
KCCCPXKQCGHGDT-LMXLVEHLSA-N

> <FORMULA>
C24H11Br5O6

> <MOLECULAR_WEIGHT>
794.866

> <EXACT_MASS>
789.647253

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
58.82995283328575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
8.150408254666665

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.974213636649227

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9773919336051975

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0862727709553655

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
150.1037

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5635   -3.0738    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.8622    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.0283   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.2409    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.3461   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.3819   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    2.3829   -2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.4725   -3.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    1.5687   -3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    1.7035   -5.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    0.5783   -2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -0.6515   -3.2111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.4872   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.1721    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.2927    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    2.0580    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    3.1338    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    4.1331    1.7396 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    3.4529    3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    4.5104    4.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    2.6903    3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    3.0948    5.5805 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    1.6169    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.1024    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.6634    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.2373    3.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.7796    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.7434    3.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -4.7949    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -6.0905    4.1956 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -4.8854    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -5.9115    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.9111    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -3.9696   -1.0425 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.8542    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    2.3206   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.0996   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    3.2454   -4.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    1.0003   -5.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -0.2786   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.8186    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    4.5578    5.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.0220    3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -3.6693    4.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -6.4943    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -2.0967    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  2  0
  3  2  1  0
  9  8  1  0
  5  6  1  0
  8  7  2  0
  7  6  1  0
  2 24  1  0
 19 20  1  0
 15 16  2  0
 17 18  1  0
 24 14  2  0
  9 10  1  0
 16 17  1  0
 24 25  1  0
 14  4  1  0
 25 27  1  0
 17 19  2  0
 25 26  2  0
  2  1  2  0
 27 35  2  0
 19 21  1  0
 35 33  1  0
 33 31  2  0
 21 23  2  0
 31 29  1  0
 23 15  1  0
 29 28  2  0
 28 27  1  0
 14 15  1  0
 29 30  1  0
  6 13  2  0
 31 32  1  0
  4  3  1  0
 33 34  1  0
 13 11  1  0
 11 12  1  0
  4  5  2  0
 21 22  1  0
  5 36  1  0
 16 41  1  0
 23 43  1  0
 13 40  1  0
  8 38  1  0
  7 37  1  0
 20 42  1  0
 10 39  1  0
 35 46  1  0
 28 44  1  0
 32 45  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  O   UNK     0       1.563  -3.074   0.182  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.621  -1.862   0.312  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.332  -1.028  -0.505  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.150   0.241   0.027  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.702   1.346  -0.499  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.566   1.382  -1.688  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.350   2.383  -2.647  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.166   2.473  -3.778  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.207   1.569  -3.950  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.971   1.704  -5.075  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.444   0.578  -2.997  0.00  0.00           C+0
HETATM   12 Br   UNK     0       6.869  -0.652  -3.211  0.00  0.00          Br+0
HETATM   13  C   UNK     0       4.630   0.487  -1.865  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.293   0.172   1.177  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.826   1.293   2.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.271   2.058   1.583  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.712   3.134   2.359  0.00  0.00           C+0
HETATM   18 Br   UNK     0      -2.201   4.133   1.740  0.00  0.00          Br+0
HETATM   19  C   UNK     0      -0.063   3.453   3.553  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.508   4.510   4.301  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.033   2.690   3.967  0.00  0.00           C+0
HETATM   22 Br   UNK     0       1.942   3.095   5.580  0.00  0.00          Br+0
HETATM   23  C   UNK     0       1.481   1.617   3.194  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.941  -1.102   1.363  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.092  -1.663   2.427  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.141  -1.237   3.576  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.832  -2.780   2.106  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.069  -3.743   3.095  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.950  -4.795   2.842  0.00  0.00           C+0
HETATM   30 Br   UNK     0      -2.239  -6.090   4.196  0.00  0.00          Br+0
HETATM   31  C   UNK     0      -2.610  -4.885   1.613  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.480  -5.912   1.355  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.387  -3.911   0.636  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -3.269  -3.970  -1.042  0.00  0.00          Br+0
HETATM   35  C   UNK     0      -1.504  -2.854   0.881  0.00  0.00           C+0
HETATM   36  H   UNK     0       2.504   2.321  -0.057  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.540   3.100  -2.528  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.989   3.245  -4.521  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.646   1.000  -5.054  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.832  -0.279  -1.120  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.783   1.819   0.653  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.036   4.558   5.109  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.328   1.022   3.530  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.563  -3.669   4.056  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.502  -6.494   2.136  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.361  -2.097   0.115  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   24    1                                                  
CONECT    3    2    4                                                       
CONECT    4   14    3    5                                                  
CONECT    5    6    4   36                                                  
CONECT    6    5    7   13                                                  
CONECT    7    8    6   37                                                  
CONECT    8    9    7   38                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   39                                                       
CONECT   11    9   13   12                                                  
CONECT   12   11                                                            
CONECT   13    6   11   40                                                  
CONECT   14   24    4   15                                                  
CONECT   15   16   23   14                                                  
CONECT   16   15   17   41                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17                                                            
CONECT   19   20   17   21                                                  
CONECT   20   19   42                                                       
CONECT   21   19   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   15   43                                                  
CONECT   24    2   14   25                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   35   28                                                  
CONECT   28   29   27   44                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   33   29   32                                                  
CONECT   32   31   45                                                       
CONECT   33   35   31   34                                                  
CONECT   34   33                                                            
CONECT   35   27   33   46                                                  
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   20                                                            
CONECT   43   23                                                            
CONECT   44   28                                                            
CONECT   45   32                                                            
CONECT   46   35                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    1.5635   -3.0738    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.8622    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.0283   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    0.2409    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.3461   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    1.3819   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    2.3829   -2.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.4725   -3.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    1.5687   -3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709    1.7035   -5.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    0.5783   -2.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -0.6515   -3.2111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    0.4872   -1.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.1721    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    1.2927    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    2.0580    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    3.1338    2.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    4.1331    1.7396 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    3.4529    3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    4.5104    4.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    2.6903    3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    3.0948    5.5805 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    1.6169    3.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.1024    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.6634    2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.2373    3.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.7796    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -3.7434    3.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -4.7949    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -6.0905    4.1956 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -4.8854    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -5.9115    1.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -3.9111    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -3.9696   -1.0425 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.8542    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    2.3206   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.0996   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    3.2454   -4.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    1.0003   -5.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -0.2786   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    1.8186    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    4.5578    5.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.0220    3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -3.6693    4.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -6.4943    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -2.0967    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  2  0
  3  2  1  0
  9  8  1  0
  5  6  1  0
  8  7  2  0
  7  6  1  0
  2 24  1  0
 19 20  1  0
 15 16  2  0
 17 18  1  0
 24 14  2  0
  9 10  1  0
 16 17  1  0
 24 25  1  0
 14  4  1  0
 25 27  1  0
 17 19  2  0
 25 26  2  0
  2  1  2  0
 27 35  2  0
 19 21  1  0
 35 33  1  0
 33 31  2  0
 21 23  2  0
 31 29  1  0
 23 15  1  0
 29 28  2  0
 28 27  1  0
 14 15  1  0
 29 30  1  0
  6 13  2  0
 31 32  1  0
  4  3  1  0
 33 34  1  0
 13 11  1  0
 11 12  1  0
  4  5  2  0
 21 22  1  0
  5 36  1  0
 16 41  1  0
 23 43  1  0
 13 40  1  0
  8 38  1  0
  7 37  1  0
 20 42  1  0
 10 39  1  0
 35 46  1  0
 28 44  1  0
 32 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₁Br₅O₆

Average Mass

794.8660 Da

Monoisotopic Mass

789.64725 Da

IUPAC Name

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)-2,5-dihydrofuran-2-one

Traditional Name

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3,5-dibromo-4-hydroxybenzoyl)-4-(3,5-dibromo-4-hydroxyphenyl)furan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(Br)C([H])=C(\C([H])=C2/OC(=O)C(C(=O)C3=C([H])C(Br)=C(O[H])C(Br)=C3[H])=C2C2=C([H])C(Br)=C(O[H])C(Br)=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C24H11Br5O6/c25-12-3-9(1-2-17(12)30)4-18-19(10-5-13(26)22(32)14(27)6-10)20(24(34)35-18)21(31)11-7-15(28)23(33)16(29)8-11/h1-8,30,32-33H/b18-4-

InChI Key

KCCCPXKQCGHGDT-LMXLVEHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Pseudodistoma antinboja	JEOL database	Wang, W., et al, J. Nat. Prod. 75, 2049 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Not Available

Direct Parent

Cinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid or derivatives
Benzoyl
Aryl ketone
2-halophenol
2-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
2-furanone
Dihydrofuran
Enol ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organohalogen compound
Organobromide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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	6.85	ALOGPS
logP	8.15	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.98	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.1 m³·mol⁻¹	ChemAxon
Polarizability	58.83 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	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

28647475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71461193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, W., et al. (2012). Wang, W., et al, J. Nat. Prod. 75, 2049 (2012). J. Nat. Prod..

Showing NP-Card for cadiolide D (NP0037088)

MOL for NP0037088 (cadiolide D)

3D MOL for NP0037088 (cadiolide D)

3D SDF for NP0037088 (cadiolide D)

3D-SDF for NP0037088 (cadiolide D)

PDB for NP0037088 (cadiolide D)

3D PDB for NP0037088 (cadiolide D)

SMILES for NP0037088 (cadiolide D)

INCHI for NP0037088 (cadiolide D)

Structure for NP0037088 (cadiolide D)

3D Structure for NP0037088 (cadiolide D)