3D structure for methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate (DB08179)

11779786
  -OEChem-10051721163D

38 39  0     0  0  0  0  0  0999 V2000
   -1.1568   -0.4615    1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    0.9448    2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -2.3501    0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -0.8151   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2622   -1.5758   -0.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    1.3157   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -0.4449   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.0828   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.2831    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.6280   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.0954    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.4276    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.2447    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    1.6226   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.2366    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.0456    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -0.8229   -2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    0.6747   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3237   -0.6594   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    0.2763   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    3.0491   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -0.6929   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -1.0521   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    0.5135    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    1.9785    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.0472   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -1.6095   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -1.2060   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.9698   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    3.5945   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    3.5338   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638    3.1330   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.0162    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.9211    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -2.3403   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -0.5274   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -1.6289   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263    0.1227   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BLXSEOJIXHWXQJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC(=O)C1=C(C)C=C(OC2=C(O)C(O)=CC(C)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3

> <INCHI_KEY>
BLXSEOJIXHWXQJ-UHFFFAOYSA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.2946

> <EXACT_MASS>
304.094688244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020136562890878482

> <JCHEM_AVERAGE_POLARIZABILITY>
30.837842415929856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.243156776666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510696886030058

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.787617601192284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.756958858720653

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
80.34920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate (DB08179)

Structure for methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate (DB08179)