NP-MRD: Showing NP-Card for methyl dichloroasterrate (NP0003971)

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Record Information

Version

2.0

Created at

2020-12-09 01:30:08 UTC

Updated at

2021-07-15 16:47:53 UTC

NP-MRD ID

NP0003971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl dichloroasterrate

Provided By

NPAtlas

Description

methyl dichloroasterrate is found in Aspergillus sp. Based on a literature review very few articles have been published on methyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117513D          

 44 45  0  0  0  0            999 V2000
   -4.5722    2.7948   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.5218   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.1872   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.0279   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -0.1321   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.0457    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.3030    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -3.2017    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -2.6857    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -1.7844    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -2.2189    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -3.4901    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.5395   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.3709   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9105    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.7159    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1231    1.9077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.2629    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.1493    2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.9740    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.6540    1.9154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.1519    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.9222   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.6427   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.1786   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.4312   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.7128   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.5071   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608    2.7643   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    3.0668   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    3.5622   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.7503    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -4.1235    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -3.6685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -4.3056    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -3.5413    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.6259    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    3.6757    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    3.8886    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    2.5041    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    0.4176   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.8425   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -2.3719   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.8281   -3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13  5  1  0  0  0  0
 24 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 23 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.5722    2.7948   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.5218   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.1872   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.0279   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -0.1321   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.0457    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.3030    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -3.2017    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -2.6857    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -1.7844    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -2.2189    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -3.4901    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.5395   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.3709   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9105    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.7159    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1231    1.9077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.2629    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.1493    2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.9740    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.6540    1.9154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.1519    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.9222   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.6427   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.1786   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.4312   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.7128   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.5071   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608    2.7643   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    3.0668   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    3.5622   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.7503    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -4.1235    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -3.6685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -4.3056    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -3.5413    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.6259    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    3.6757    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    3.8886    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    2.5041    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    0.4176   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.8425   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -2.3719   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.8281   -3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 13  5  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
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 12 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END


  Mrv1652306242117513D          

 44 45  0  0  0  0            999 V2000
   -4.5722    2.7948   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.5218   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.1872   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.0279   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -0.1321   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.0457    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.3030    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -3.2017    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -2.6857    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -1.7844    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -2.2189    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -3.4901    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.5395   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.3709   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9105    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.7159    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1231    1.9077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.2629    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.1493    2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.9740    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.6540    1.9154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.1519    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.9222   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.6427   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.1786   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.4312   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.7128   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.5071   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608    2.7643   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    3.0668   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    3.5622   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.7503    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -4.1235    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -3.6685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -4.3056    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -3.5413    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.6259    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    3.6757    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    3.8886    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    2.5041    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    0.4176   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.8425   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -2.3719   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.8281   -3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 22 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13  5  1  0  0  0  0
 24 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 23 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003971

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16Cl2O8/c1-7-12(19)14(22)11(18(24)27-4)16(13(7)20)28-15-9(17(23)26-3)5-8(21)6-10(15)25-2/h5-6,21-22H,1-4H3

> <INCHI_KEY>
UWTOESDPWKUNBD-UHFFFAOYSA-N

> <FORMULA>
C18H16Cl2O8

> <MOLECULAR_WEIGHT>
431.22

> <EXACT_MASS>
430.0222229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
40.207244380272996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.08719576

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.395829945039575

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.651019296531324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.808243003608361

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
101.42519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.5722    2.7948   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.5218   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.1872   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.0279   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -0.1321   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.0457    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.3030    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -3.2017    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -2.6857    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -1.7844    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -2.2189    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -3.4901    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.5395   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.3709   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9105    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.7159    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1231    1.9077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.2629    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.1493    2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.9740    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.6540    1.9154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.1519    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.9222   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.6427   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.1786   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.4312   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.7128   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.5071   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608    2.7643   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    3.0668   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    3.5622   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.7503    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -4.1235    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -3.6685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -4.3056    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -3.5413    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.6259    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    3.6757    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    3.8886    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    2.5041    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    0.4176   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.8425   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -2.3719   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.8281   -3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 13  5  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.572   2.795  -0.952  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.094   1.522  -0.493  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.757   1.187  -0.582  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.979   2.028  -1.075  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.335  -0.132  -0.093  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.256  -1.046   0.370  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.863  -2.303   0.777  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.812  -3.202   1.238  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.539  -2.686   0.734  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.586  -1.784   0.273  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.739  -2.219   0.252  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.095  -3.490   0.672  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.001  -0.540  -0.127  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.081   0.371  -0.575  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.996   0.911   0.022  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.914   1.716   1.121  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.598   2.123   1.908  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       2.062   2.263   1.716  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.960   3.149   2.925  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.279   1.974   1.174  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       4.718   2.654   1.915  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       3.425   1.152   0.044  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.679   0.922  -0.421  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.268   0.643  -0.502  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.286  -0.179  -1.701  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.378  -0.431  -2.249  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.170  -0.713  -2.301  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.222  -1.507  -3.473  0.00  0.00           C+0
HETATM   29  H   UNK     0      -5.661   2.764  -1.134  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.011   3.067  -1.859  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.397   3.562  -0.150  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.292  -0.750   0.405  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.551  -4.123   1.540  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.218  -3.668   1.049  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.742  -4.306   0.012  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.216  -3.541   0.687  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.762  -3.626   1.725  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.002   3.676   2.977  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.786   3.889   2.927  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.041   2.504   3.843  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.073   0.418  -1.149  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.666  -0.843  -4.272  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.883  -2.372  -3.390  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.241  -1.828  -3.807  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   33                                                       
CONECT    9    7   10   34                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   35   36   37                                             
CONECT   13   10   14    5                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   38   39   40                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   41                                                       
CONECT   24   22   25   15                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   42   43   44                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   23                                                            
CONECT   42   28                                                            
CONECT   43   28                                                            
CONECT   44   28                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

RDKit          3D

44 45  0  0  0  0  0  0  0  0999 V2000
   -4.5722    2.7948   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    1.5218   -0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    1.1872   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    2.0279   -1.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -0.1321   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555   -1.0457    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -2.3030    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119   -3.2017    1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -2.6857    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -1.7844    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -2.2189    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -3.4901    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.5395   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.3709   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9105    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.7159    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1231    1.9077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    2.2629    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.1493    2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    1.9740    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179    2.6540    1.9154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.1519    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    0.9222   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.6427   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.1786   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -0.4312   -2.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701   -0.7128   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -1.5071   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608    2.7643   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    3.0668   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    3.5622   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.7503    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -4.1235    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -3.6685    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -4.3056    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -3.5413    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -3.6259    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    3.6757    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    3.8886    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    2.5041    3.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    0.4176   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -0.8425   -4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -2.3719   -3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.8281   -3.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 13  5  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 23 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid	Generator
Methyl 3	ChEMBL
5-Dichloroasterric acid	ChEMBL
Methyl 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid	Generator
5-Dichloroasterrate	Generator
Methyl dichloroasterric acid	Generator

Chemical Formula

C₁₈H₁₆Cl₂O₈

Average Mass

431.2200 Da

Monoisotopic Mass

430.02222 Da

IUPAC Name

methyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

Traditional Name

methyl 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(O)=CC(OC)=C1OC1=C(Cl)C(C)=C(Cl)C(O)=C1C(=O)OC

InChI Identifier

InChI=1S/C18H16Cl2O8/c1-7-12(19)14(22)11(18(24)27-4)16(13(7)20)28-15-9(17(23)26-3)5-8(21)6-10(15)25-2/h5-6,21-22H,1-4H3

InChI Key

UWTOESDPWKUNBD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp.	NPAtlas	11809055

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Diaryl ether
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Salicylic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
1,3-dichlorobenzene
4-halophenol
2-halophenol
M-cresol
2-chlorophenol
4-chlorophenol
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Halobenzene
Toluene
Chlorobenzene
Phenol
Aryl halide
Aryl chloride
Dicarboxylic acid or derivatives
Methyl ester
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.53	ALOGPS
logP	5.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.43 m³·mol⁻¹	ChemAxon
Polarizability	40.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009976

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

553035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637419

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for methyl dichloroasterrate (NP0003971)

MOL for NP0003971 (methyl dichloroasterrate)

3D MOL for NP0003971 (methyl dichloroasterrate)

3D SDF for NP0003971 (methyl dichloroasterrate)

3D-SDF for NP0003971 (methyl dichloroasterrate)

PDB for NP0003971 (methyl dichloroasterrate)

3D PDB for NP0003971 (methyl dichloroasterrate)

SMILES for NP0003971 (methyl dichloroasterrate)

INCHI for NP0003971 (methyl dichloroasterrate)

Structure for NP0003971 (methyl dichloroasterrate)

3D Structure for NP0003971 (methyl dichloroasterrate)