NP-MRD: Showing NP-Card for Geodin hydrate (NP0006409)

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Record Information

Version

2.0

Created at

2020-12-09 03:25:59 UTC

Updated at

2021-07-15 16:54:43 UTC

NP-MRD ID

NP0006409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Geodin hydrate

Provided By

NPAtlas

Description

3,5-Dichloro-2-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid 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. Geodin hydrate is found in Aspergillus terreus. Based on a literature review very few articles have been published on 3,5-dichloro-2-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118273D          

 40 41  0  0  0  0            999 V2000
   -2.9429    4.4005   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.0386   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.1457   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.5030   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7645   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3283    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.9696    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.3475    1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8669    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.4884    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.4673   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.7921    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -0.1759   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.2481   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.2083   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.6265   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.3432   -2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -1.1907   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2182   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.7008   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.0109    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.1102    0.4494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.8305    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.6173    1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.9386    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.9907    1.3886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    4.4263   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    5.0222    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.7438   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.1053    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.6715    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -2.8892    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -3.7749    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -4.1004   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -4.4850   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -3.2182   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.3608   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    1.6188    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.1878    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.6680    1.7932 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 13  5  1  0  0  0  0
 25 15  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
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.9429    4.4005   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.0386   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.1457   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.5030   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7645   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3283    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.9696    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.3475    1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8669    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.4884    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.4673   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.7921    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -0.1759   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.2481   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.2083   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.6265   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.3432   -2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -1.1907   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2182   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.7008   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.0109    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.1102    0.4494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.8305    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.6173    1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.9386    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.9907    1.3886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    4.4263   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    5.0222    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.7438   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.1053    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.6715    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -2.8892    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -3.7749    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -4.1004   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -4.4850   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -3.2182   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.3608   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    1.6188    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.1878    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.6680    1.7932 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
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 13  5  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END


  Mrv1652306242118273D          

 40 41  0  0  0  0            999 V2000
   -2.9429    4.4005   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.0386   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.1457   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.5030   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7645   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3283    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.9696    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.3475    1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8669    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.4884    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.4673   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.7921    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -0.1759   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.2481   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.2083   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.6265   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.3432   -2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -1.1907   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2182   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.7008   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.0109    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.1102    0.4494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.8305    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.6173    1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.9386    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.9907    1.3886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    4.4263   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    5.0222    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.7438   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.1053    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.6715    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -2.8892    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -3.7749    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -4.1004   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -4.4850   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -3.2182   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.3608   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    1.6188    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.1878    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.6680    1.7932 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 13  5  1  0  0  0  0
 25 15  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
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006409

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14Cl2O7/c1-7-11(18)6-9(16(21)22)15(13(7)19)26-14-10(17(23)25-3)4-8(20)5-12(14)24-2/h4-6,20H,1-3H3,(H,21,22)

> <INCHI_KEY>
GJQXBDZABFKPRH-UHFFFAOYSA-N

> <FORMULA>
C17H14Cl2O7

> <MOLECULAR_WEIGHT>
401.19

> <EXACT_MASS>
400.0116582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33627713613988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.394867025666665

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.401839177468224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.466197598308336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8029682382384933

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
94.67519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.9429    4.4005   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.0386   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.1457   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.5030   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7645   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3283    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.9696    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.3475    1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8669    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.4884    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.4673   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.7921    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -0.1759   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.2481   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.2083   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.6265   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.3432   -2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -1.1907   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2182   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.7008   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.0109    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.1102    0.4494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.8305    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.6173    1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.9386    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.9907    1.3886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    4.4263   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    5.0222    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.7438   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.1053    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.6715    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -2.8892    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -3.7749    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -4.1004   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -4.4850   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -3.2182   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.3608   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    1.6188    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.1878    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.6680    1.7932 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
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 13  5  1  0
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  6 30  1  0
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 12 34  1  0
 12 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  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      -2.943   4.401  -0.579  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.947   3.039  -0.176  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.966   2.146  -0.517  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.999   2.503  -1.216  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.040   0.765  -0.066  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.160   0.328   0.624  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.356  -0.970   1.034  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.501  -1.347   1.722  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.363  -1.867   0.728  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.204  -1.488   0.034  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.256  -2.467  -0.227  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.479  -3.792   0.206  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.040  -0.176  -0.362  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.073   0.248  -1.029  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.377   0.208  -0.654  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.239  -0.627  -1.376  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.711  -1.343  -2.514  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.518  -1.191  -2.851  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.471  -2.218  -3.280  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.564  -0.701  -1.018  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.081   0.011   0.019  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       5.791  -0.110   0.449  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       3.231   0.831   0.724  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.769   1.617   1.857  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.870   0.939   0.397  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       0.889   1.991   1.389  0.00  0.00          Cl+0
HETATM   27  H   UNK     0      -2.503   4.426  -1.594  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.397   5.022   0.148  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.995   4.744  -0.676  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.918   1.105   0.836  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.338  -1.672   1.256  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.486  -2.889   1.033  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.667  -3.775   1.305  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.465  -4.100  -0.252  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.307  -4.485  -0.089  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.253  -3.218  -3.223  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.198  -1.361  -1.603  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.860   1.619   1.846  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.423   1.188   2.838  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.397   2.668   1.793  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   13                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   31                                                       
CONECT    9    7   10   32                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11   33   34   35                                             
CONECT   13   10   14    5                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   36                                                       
CONECT   20   16   21   37                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   38   39   40                                             
CONECT   25   23   26   15                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   24                                                            
CONECT   39   24                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

RDKit          3D

40 41  0  0  0  0  0  0  0  0999 V2000
   -2.9429    4.4005   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.0386   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.1457   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    2.5030   -1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7645   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.3283    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -0.9696    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -1.3475    1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.8669    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.4884    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -2.4673   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -3.7921    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -0.1759   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    0.2481   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    0.2083   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -0.6265   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.3432   -2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -1.1907   -2.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.2182   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636   -0.7008   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.0109    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -0.1102    0.4494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.8305    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.6173    1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.9386    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.9907    1.3886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    4.4263   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    5.0222    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    4.7438   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    1.1053    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -1.6715    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859   -2.8892    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -3.7749    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -4.1004   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -4.4850   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -3.2182   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.3608   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    1.6188    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    1.1878    2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.6680    1.7932 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
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 15 16  2  0
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 13  5  1  0
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  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 19 36  1  0
 20 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,5-Dichloro-2-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate	Generator

Chemical Formula

C₁₇H₁₄Cl₂O₇

Average Mass

401.1900 Da

Monoisotopic Mass

400.01166 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H14Cl2O7/c1-7-11(18)6-9(16(21)22)15(13(7)19)26-14-10(17(23)25-3)4-8(20)5-12(14)24-2/h4-6,20H,1-3H3,(H,21,22)

InChI Key

GJQXBDZABFKPRH-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 terreus	NPAtlas	16748191

Chemical Taxonomy

Description

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
Diaryl ether
M-hydroxybenzoic acid ester
3,5-dichlorobenzoic acid
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-halobenzoic acid
Halobenzoic acid
Benzoic acid or derivatives
Benzoic acid
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Phenoxy compound
1,3-dichlorobenzene
Toluene
Phenol
Alkyl aryl ether
Chlorobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Ether
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	4.58	ALOGPS
logP	4.39	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.68 m³·mol⁻¹	ChemAxon
Polarizability	37.34 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

NPA012279

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Geodin hydrate (NP0006409)

MOL for NP0006409 (Geodin hydrate)

3D MOL for NP0006409 (Geodin hydrate)

3D SDF for NP0006409 (Geodin hydrate)

3D-SDF for NP0006409 (Geodin hydrate)

PDB for NP0006409 (Geodin hydrate)

3D PDB for NP0006409 (Geodin hydrate)

SMILES for NP0006409 (Geodin hydrate)

INCHI for NP0006409 (Geodin hydrate)

Structure for NP0006409 (Geodin hydrate)

3D Structure for NP0006409 (Geodin hydrate)