NP-MRD: Showing NP-Card for corynether lactone A (NP0042570)

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Record Information

Version

2.0

Created at

2021-06-21 00:12:20 UTC

Updated at

2021-06-30 00:17:44 UTC

NP-MRD ID

NP0042570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

corynether lactone A

Provided By

JEOL Database JEOL Logo

Description

7-(2,4-Dihydroxy-6-methylphenoxy)-5-hydroxy-1,3-dihydro-2-benzofuran-1-one belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. corynether lactone A is found in Corynespora cassiicola. corynether lactone A was first documented in 2013 (Okoye, F. B. C., et al.). Based on a literature review very few articles have been published on 7-(2,4-dihydroxy-6-methylphenoxy)-5-hydroxy-1,3-dihydro-2-benzofuran-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102123D          

 33 35  0  0  0  0            999 V2000
    0.2367    3.4161    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.9697    4.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    1.5485    4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.2089    4.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.1375    4.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7410    4.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.3312    3.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.3083    3.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.0221    3.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.4163    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.4681    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.3205    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3950   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    3.2127   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    1.6498   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.8145   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7313    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.2601    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.6670    2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.6911    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0846   -0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6203    3.9930    3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    3.8298    5.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.5492    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.2605    5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.0982    4.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.7923    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.9831    3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.9289    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    3.6322   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.7280   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554    0.4599   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -0.8714   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 12 13  2  0  0  0  0
  7  8  1  0  0  0  0
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  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
  9  7  2  0  0  0  0
 13 15  1  0  0  0  0
  7  6  1  0  0  0  0
 15 16  2  0  0  0  0
  6  4  2  0  0  0  0
 16 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 11  2  0  0  0  0
 18 19  2  0  0  0  0
 12 29  1  0  0  0  0
 15 31  1  0  0  0  0
  6 27  1  0  0  0  0
  3 25  1  0  0  0  0
 14 30  1  0  0  0  0
  8 28  1  0  0  0  0
  5 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2367    3.4161    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.9697    4.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    1.5485    4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.2089    4.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.1375    4.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7410    4.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.3312    3.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.3083    3.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.0221    3.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.4163    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.4681    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.3205    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3950   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    3.2127   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    1.6498   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.8145   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7313    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.2601    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.6670    2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.6911    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0846   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.9930    3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    3.8298    5.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.5492    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.2605    5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.0982    4.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.7923    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.9831    3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.9289    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    3.6322   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.7280   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554    0.4599   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -0.8714   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  2  9  1  0
 11 10  1  0
 13 14  1  0
 12 13  2  0
  7  8  1  0
 10  9  1  0
  4  5  1  0
 11 12  1  0
  2  1  1  0
 17 16  1  0
  9  7  2  0
 13 15  1  0
  7  6  1  0
 15 16  2  0
  6  4  2  0
 16 21  1  0
 21 20  1  0
 20 18  1  0
 18 17  1  0
 17 11  2  0
 18 19  2  0
 12 29  1  0
 15 31  1  0
  6 27  1  0
  3 25  1  0
 14 30  1  0
  8 28  1  0
  5 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 21 32  1  0
 21 33  1  0
M  END


  Mrv1652306212102123D          

 33 35  0  0  0  0            999 V2000
    0.2367    3.4161    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.9697    4.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    1.5485    4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.2089    4.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.1375    4.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7410    4.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.3312    3.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.3083    3.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.0221    3.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.4163    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.4681    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.3205    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3950   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    3.2127   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    1.6498   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.8145   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7313    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.2601    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.6670    2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.6911    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0846   -0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6203    3.9930    3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    3.8298    5.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.5492    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.2605    5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.0982    4.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.7923    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.9831    3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.9289    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    3.6322   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.7280   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554    0.4599   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -0.8714   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
  9  7  2  0  0  0  0
 13 15  1  0  0  0  0
  7  6  1  0  0  0  0
 15 16  2  0  0  0  0
  6  4  2  0  0  0  0
 16 21  1  0  0  0  0
 21 20  1  0  0  0  0
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 18 19  2  0  0  0  0
 12 29  1  0  0  0  0
 15 31  1  0  0  0  0
  6 27  1  0  0  0  0
  3 25  1  0  0  0  0
 14 30  1  0  0  0  0
  8 28  1  0  0  0  0
  5 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC2=C(O[H])C([H])=C(O[H])C([H])=C2C([H])([H])[H])=C2C(=O)OC([H])([H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c1-7-2-9(16)4-11(18)14(7)21-12-5-10(17)3-8-6-20-15(19)13(8)12/h2-5,16-18H,6H2,1H3

> <INCHI_KEY>
LSRGBEHCIZVMIE-UHFFFAOYSA-N

> <FORMULA>
C15H12O6

> <MOLECULAR_WEIGHT>
288.255

> <EXACT_MASS>
288.063388106

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.421921146717665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2,4-dihydroxy-6-methylphenoxy)-5-hydroxy-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.630962688666666

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.680864836747007

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.917461920041397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.768322652268131

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
73.86260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2,4-dihydroxy-6-methylphenoxy)-5-hydroxy-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.2367    3.4161    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.9697    4.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    1.5485    4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.2089    4.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.1375    4.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7410    4.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.3312    3.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.3083    3.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.0221    3.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.4163    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.4681    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.3205    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3950   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    3.2127   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    1.6498   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.8145   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7313    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.2601    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.6670    2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.6911    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0846   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.9930    3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    3.8298    5.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.5492    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.2605    5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.0982    4.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.7923    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.9831    3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.9289    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    3.6322   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.7280   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554    0.4599   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -0.8714   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  2  9  1  0
 11 10  1  0
 13 14  1  0
 12 13  2  0
  7  8  1  0
 10  9  1  0
  4  5  1  0
 11 12  1  0
  2  1  1  0
 17 16  1  0
  9  7  2  0
 13 15  1  0
  7  6  1  0
 15 16  2  0
  6  4  2  0
 16 21  1  0
 21 20  1  0
 20 18  1  0
 18 17  1  0
 17 11  2  0
 18 19  2  0
 12 29  1  0
 15 31  1  0
  6 27  1  0
  3 25  1  0
 14 30  1  0
  8 28  1  0
  5 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 21 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.237   3.416   4.359  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.611   1.970   4.214  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.884   1.549   4.628  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.253   0.209   4.525  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.503  -0.138   4.947  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.368  -0.741   4.030  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.106  -0.331   3.614  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.762  -1.308   3.213  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.254   1.022   3.644  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.489   1.416   3.180  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.619   1.468   1.811  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.849   2.321   1.013  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.099   2.395  -0.365  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.362   3.213  -1.171  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.112   1.650  -0.968  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.867   0.815  -0.165  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.614   0.731   1.190  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.509  -0.260   1.764  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.487  -0.667   2.910  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.324  -0.691   0.756  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.984  -0.085  -0.510  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.620   3.993   3.513  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.656   3.830   5.283  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.848   3.549   4.417  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.593   2.260   5.046  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.608  -1.098   4.842  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.630  -1.792   3.978  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.677  -0.983   3.367  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.071   2.929   1.460  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.339   3.632  -0.644  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.291   1.728  -2.036  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.855   0.460  -0.884  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.686  -0.871  -1.208  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    9    1                                                  
CONECT    3    4    2   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   26                                                       
CONECT    6    7    4   27                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7   28                                                       
CONECT    9    2   10    7                                                  
CONECT   10   11    9                                                       
CONECT   11   10   12   17                                                  
CONECT   12   13   11   29                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   30                                                       
CONECT   15   13   16   31                                                  
CONECT   16   17   15   21                                                  
CONECT   17   16   18   11                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18                                                       
CONECT   21   16   20   32   33                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    8                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   21                                                            
CONECT   33   21                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

RDKit          3D

33 35  0  0  0  0  0  0  0  0999 V2000
    0.2367    3.4161    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.9697    4.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    1.5485    4.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.2089    4.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.1375    4.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7410    4.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.3312    3.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.3083    3.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.0221    3.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    1.4163    3.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.4681    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488    2.3205    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3950   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    3.2127   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    1.6498   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.8145   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7313    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.2601    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -0.6670    2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.6911    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.0846   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    3.9930    3.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    3.8298    5.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    3.5492    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.2605    5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.0982    4.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.7923    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.9831    3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.9289    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    3.6322   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.7280   -2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554    0.4599   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -0.8714   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  2  9  1  0
 11 10  1  0
 13 14  1  0
 12 13  2  0
  7  8  1  0
 10  9  1  0
  4  5  1  0
 11 12  1  0
  2  1  1  0
 17 16  1  0
  9  7  2  0
 13 15  1  0
  7  6  1  0
 15 16  2  0
  6  4  2  0
 16 21  1  0
 21 20  1  0
 20 18  1  0
 18 17  1  0
 17 11  2  0
 18 19  2  0
 12 29  1  0
 15 31  1  0
  6 27  1  0
  3 25  1  0
 14 30  1  0
  8 28  1  0
  5 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 21 32  1  0
 21 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₂O₆

Average Mass

288.2550 Da

Monoisotopic Mass

288.06339 Da

IUPAC Name

7-(2,4-dihydroxy-6-methylphenoxy)-5-hydroxy-1,3-dihydro-2-benzofuran-1-one

Traditional Name

7-(2,4-dihydroxy-6-methylphenoxy)-5-hydroxy-3H-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC2=C(O[H])C([H])=C(O[H])C([H])=C2C([H])([H])[H])=C2C(=O)OC([H])([H])C2=C1[H]

InChI Identifier

InChI=1S/C15H12O6/c1-7-2-9(16)4-11(18)14(7)21-12-5-10(17)3-8-6-20-15(19)13(8)12/h2-5,16-18H,6H2,1H3

InChI Key

LSRGBEHCIZVMIE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Corynespora cassiicola	JEOL database	Okoye, F. B. C., et al, Tetrahedron Lett. 54, 4210 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Isobenzofuranone
Phthalide
Isocoumaran
Phenoxy compound
M-cresol
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.43	ALOGPS
logP	2.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.86 m³·mol⁻¹	ChemAxon
Polarizability	27.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

78434664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102495318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Okoye, F. B. C., et al. (2013). Okoye, F. B. C., et al, Tetrahedron Lett. 54, 4210 (2013). Tetrahedron Lett.

Showing NP-Card for corynether lactone A (NP0042570)

MOL for NP0042570 (corynether lactone A)

3D MOL for NP0042570 (corynether lactone A)

3D SDF for NP0042570 (corynether lactone A)

3D-SDF for NP0042570 (corynether lactone A)

PDB for NP0042570 (corynether lactone A)

3D PDB for NP0042570 (corynether lactone A)

SMILES for NP0042570 (corynether lactone A)

INCHI for NP0042570 (corynether lactone A)

Structure for NP0042570 (corynether lactone A)

3D Structure for NP0042570 (corynether lactone A)