NP-MRD: Showing NP-Card for RES-1214-2 (NP0023041)

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Record Information

Version

2.0

Created at

2021-01-06 08:10:26 UTC

Updated at

2021-07-15 17:40:40 UTC

NP-MRD ID

NP0023041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

RES-1214-2

Provided By

NPAtlas

Description

RES-1214-2 is found in Pestalotiopsis, Pestalotiopsis fici, Pseudopestalotiopsis theae and Rhizophora apiculata. Based on a literature review very few articles have been published on RES-1214-2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105393D          

 41 42  0  0  0  0            999 V2000
    2.1443    4.1264    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.7514    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.8334    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.1815   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.3969    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.0273    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.2731    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.6147    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6695    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.2168   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -3.8851   -0.0468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.8675   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.8200   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.5395   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.1710   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.2296   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.5635   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.6654   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0220   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.4366   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -0.1131    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.1162    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.0112    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.2927    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4277    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.4725    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    4.4435    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    4.3220   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    4.7310    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    0.7851    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.0738    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -0.0767    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -1.1817    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.6268   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.7471   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.9232   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3832   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.0717   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.5088   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    0.0383    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.4018    3.4279 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
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14  5  1  0  0  0  0
 23 16  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 13 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1443    4.1264    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.7514    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.8334    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.1815   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.3969    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.0273    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.2731    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.6147    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6695    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.2168   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -3.8851   -0.0468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.8675   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.8200   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.5395   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.1710   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.2296   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.5635   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.6654   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0220   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.4366   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -0.1131    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.1162    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.0112    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.2927    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4277    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.4725    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    4.4435    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    4.3220   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    4.7310    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    0.7851    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.0738    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -0.0767    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -1.1817    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.6268   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.7471   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.9232   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3832   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.0717   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.5088   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    0.0383    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.4018    3.4279 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 14  5  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 26 41  1  0
M  END


  Mrv1652306242105393D          

 41 42  0  0  0  0            999 V2000
    2.1443    4.1264    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.7514    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.8334    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.1815   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.3969    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.0273    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.2731    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.6147    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6695    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.2168   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -3.8851   -0.0468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.8675   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.8200   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.5395   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.1710   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.2296   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.5635   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.6654   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0220   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.4366   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -0.1131    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.1162    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.0112    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.2927    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4277    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.4725    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    4.4435    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    4.3220   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    4.7310    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    0.7851    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.0738    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -0.0767    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -1.1817    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.6268   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.7471   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.9232   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3832   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.0717   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.5088   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    0.0383    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.4018    3.4279 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
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 14  5  1  0  0  0  0
 23 16  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 13 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(C([H])=C1OC1=C(O[H])C(Cl)=C(OC([H])([H])[H])C([H])=C1C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClO8/c1-7-4-9(19)12(16(21)22)10(5-7)26-15-8(17(23)25-3)6-11(24-2)13(18)14(15)20/h4-6,19-20H,1-3H3,(H,21,22)

> <INCHI_KEY>
CAXGJVQIPWBEJY-UHFFFAOYSA-N

> <FORMULA>
C17H15ClO8

> <MOLECULAR_WEIGHT>
382.75

> <EXACT_MASS>
382.0455451

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.595901374973074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.137257027666665

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.862328635656144

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.521108532535037

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7805760443380856

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
91.85129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1443    4.1264    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.7514    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.8334    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.1815   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.3969    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.0273    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.2731    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.6147    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6695    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.2168   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -3.8851   -0.0468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.8675   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.8200   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.5395   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.1710   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.2296   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.5635   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.6654   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0220   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.4366   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -0.1131    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.1162    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.0112    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.2927    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4277    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.4725    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    4.4435    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    4.3220   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    4.7310    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    0.7851    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.0738    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -0.0767    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -1.1817    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.6268   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.7471   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.9232   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3832   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.0717   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.5088   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    0.0383    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.4018    3.4279 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
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 12 14  2  0
 14 15  1  0
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 16 17  2  0
 17 18  1  0
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 18 20  2  0
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 23 24  1  0
 24 25  2  0
 24 26  1  0
 14  5  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
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 13 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 26 41  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       2.144   4.126   0.542  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.436   2.751   0.514  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.519   1.833   0.087  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.388   2.182  -0.294  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.855   0.397   0.069  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.108   0.027   0.434  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.538  -1.273   0.410  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.823  -1.615   0.791  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.766  -0.670   1.221  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.623  -2.217  -0.011  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       3.164  -3.885  -0.047  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       1.353  -1.867  -0.384  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.457  -2.820  -0.800  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.905  -0.540  -0.361  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.301  -0.171  -0.703  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.597  -0.230  -0.533  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.377  -0.564  -1.681  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.728  -0.665  -1.676  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.511  -1.022  -2.917  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.405  -0.437  -0.504  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.711  -0.113   0.631  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.424   0.116   1.815  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.301  -0.011   0.612  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.663   0.293   1.855  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.462   0.428   2.083  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.472   0.473   3.010  0.00  0.00           O+0
HETATM   27  H   UNK     0       1.842   4.444   1.556  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.341   4.322  -0.188  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.014   4.731   0.243  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.824   0.785   0.767  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.949   0.074   0.416  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.374  -0.077   2.099  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.690  -1.182   1.558  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.469  -2.627  -1.079  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.844  -0.747  -2.618  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.850  -0.923  -3.789  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.420  -0.383  -2.976  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.864  -2.072  -2.788  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.479  -0.509  -0.465  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.423   0.038   1.805  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.812  -0.402   3.428  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   31   32   33                                             
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   34                                                       
CONECT   14   12   15    5                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   36   37   38                                             
CONECT   20   18   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   40                                                       
CONECT   23   21   24   16                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   41                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   13                                                            
CONECT   35   17                                                            
CONECT   36   19                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   26                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

RDKit          3D

41 42  0  0  0  0  0  0  0  0999 V2000
    2.1443    4.1264    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    2.7514    0.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185    1.8334    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.1815   -0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.3969    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    0.0273    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -1.2731    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -1.6147    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -0.6695    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.2168   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -3.8851   -0.0468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3531   -1.8675   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.8200   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.5395   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.1710   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -0.2296   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -0.5635   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.6654   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -1.0220   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -0.4366   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7113   -0.1131    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    0.1162    1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.0112    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    0.2927    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    0.4277    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.4725    3.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    4.4435    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    4.3220   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144    4.7310    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    0.7851    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.0738    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -0.0767    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -1.1817    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.6268   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -0.7471   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.9232   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197   -0.3832   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635   -2.0717   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -0.5088   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230    0.0383    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -0.4018    3.4279 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
  8  9  1  0
  7 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 14  5  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 17 35  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 26 41  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(2-Carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoic acid methyl ester	MeSH
2-[3-Chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoate	Generator

Chemical Formula

C₁₇H₁₅ClO₈

Average Mass

382.7500 Da

Monoisotopic Mass

382.04555 Da

IUPAC Name

2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid

Traditional Name

2-[3-chloro-2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H15ClO8/c1-7-4-9(19)12(16(21)22)10(5-7)26-15-8(17(23)25-3)6-11(24-2)13(18)14(15)20/h4-6,19-20H,1-3H3,(H,21,22)

InChI Key

CAXGJVQIPWBEJY-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
Pestalotiopsis	NPAtlas	8557594
Pestalotiopsis fici	LOTUS Database	35616633
Pseudopestalotiopsis theae	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Pestalotiopsis sp. RE-1214	KNApSAcK Database	22123792

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
Diaryl ether
M-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Methoxyphenol
Salicylic acid or derivatives
Salicylic acid
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
2-halophenol
M-cresol
Methoxybenzene
2-chlorophenol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Toluene
Halobenzene
Phenol
Chlorobenzene
1-hydroxy-2-unsubstituted benzenoid
Aryl halide
Aryl chloride
Methyl ester
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid
Carboxylic acid derivative
Organochloride
Organooxygen compound
Organic oxide
Organic oxygen compound
Organohalogen compound
Hydrocarbon derivative
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	3.59	ALOGPS
logP	4.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.85 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA011068

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016151

Chemspider ID

8018695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9842980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for RES-1214-2 (NP0023041)

MOL for NP0023041 (RES-1214-2)

3D MOL for NP0023041 (RES-1214-2)

3D SDF for NP0023041 (RES-1214-2)

3D-SDF for NP0023041 (RES-1214-2)

PDB for NP0023041 (RES-1214-2)

3D PDB for NP0023041 (RES-1214-2)

SMILES for NP0023041 (RES-1214-2)

INCHI for NP0023041 (RES-1214-2)

Structure for NP0023041 (RES-1214-2)

3D Structure for NP0023041 (RES-1214-2)