NP-MRD: Showing NP-Card for 2,4-dihydroxy-3,3'-dimethoxybenzophenone (NP0039921)

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Record Information

Version

2.0

Created at

2021-06-20 22:13:11 UTC

Updated at

2021-06-30 00:13:31 UTC

NP-MRD ID

NP0039921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-dihydroxy-3,3'-dimethoxybenzophenone

Provided By

JEOL Database JEOL Logo

Description

SCHEMBL11039738 belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 2,4-dihydroxy-3,3'-dimethoxybenzophenone is found in Securidaca diversifolia (L.) S.F. Blake. 2,4-dihydroxy-3,3'-dimethoxybenzophenone was first documented in 2010 (Casu, L., et al.). Based on a literature review very few articles have been published on SCHEMBL11039738.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100133D          

 34 35  0  0  0  0            999 V2000
   -2.1881    4.6297   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    3.3869   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.2482   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    4.2021    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    3.9370    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    2.7137    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.7458    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.4625    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.4711    3.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.8418    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.0408    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.2614   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -3.2750   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -4.4616   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -3.1201    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.2466    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -4.1768    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8949    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.7189    2.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.0220    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    4.5827   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    4.8015   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    5.4567   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    5.1663   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    4.6888    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5174    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.2642   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.4274   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -5.0332   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.0637    3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.1314    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -3.3946    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.9043    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.2992   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
  7 20  1  0  0  0  0
 12 13  2  0  0  0  0
 20  3  2  0  0  0  0
 13 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 18  2  0  0  0  0
 18 10  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  2  0  0  0  0
  3  2  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
 20 34  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 19 33  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 14 29  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1881    4.6297   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    3.3869   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.2482   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    4.2021    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    3.9370    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    2.7137    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.7458    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.4625    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.4711    3.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.8418    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.0408    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.2614   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -3.2750   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -4.4616   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -3.1201    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.2466    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -4.1768    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8949    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.7189    2.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.0220    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    4.5827   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    4.8015   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    5.4567   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    5.1663   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    4.6888    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5174    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.2642   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.4274   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -5.0332   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.0637    3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.1314    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -3.3946    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.9043    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.2992   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  4  5  2  0
 11 12  1  0
  7 20  1  0
 12 13  2  0
 20  3  2  0
 13 15  1  0
  3  4  1  0
 15 18  2  0
 18 10  1  0
  7  8  1  0
 18 19  1  0
  5  6  1  0
 15 16  1  0
  8 10  1  0
 16 17  1  0
 13 14  1  0
  8  9  2  0
  3  2  1  0
  6  7  2  0
  2  1  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 20 34  1  0
 11 27  1  0
 12 28  1  0
 19 33  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
 14 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1652306212100133D          

 34 35  0  0  0  0            999 V2000
   -2.1881    4.6297   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    3.3869   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.2482   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    4.2021    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    3.9370    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    2.7137    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.7458    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.4625    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.4711    3.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.8418    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.0408    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.2614   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -3.2750   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -4.4616   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -3.1201    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.2466    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -4.1768    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8949    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.7189    2.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.0220    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    4.5827   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    4.8015   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    5.4567   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    5.1663   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    4.6888    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5174    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.2642   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.4274   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -5.0332   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.0637    3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.1314    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -3.3946    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.9043    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.2992   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
  4  5  2  0  0  0  0
 11 12  1  0  0  0  0
  7 20  1  0  0  0  0
 12 13  2  0  0  0  0
 20  3  2  0  0  0  0
 13 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 18  2  0  0  0  0
 18 10  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
  8  9  2  0  0  0  0
  3  2  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
 20 34  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 19 33  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 14 29  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C(=O)C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C2[H])C(O[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-19-10-5-3-4-9(8-10)13(17)11-6-7-12(16)15(20-2)14(11)18/h3-8,16,18H,1-2H3

> <INCHI_KEY>
XCHUYRJMVRXRNU-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.272

> <EXACT_MASS>
274.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.263542173681856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(3-methoxybenzoyl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.160125678666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.218303777614683

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.686368090775376

> <JCHEM_PKA_STRONGEST_BASIC>
-4.591580606199128

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
73.52170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-(3-methoxybenzoyl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1881    4.6297   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    3.3869   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.2482   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    4.2021    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    3.9370    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    2.7137    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.7458    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.4625    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.4711    3.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.8418    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.0408    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.2614   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -3.2750   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -4.4616   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -3.1201    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.2466    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -4.1768    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8949    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.7189    2.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.0220    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    4.5827   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    4.8015   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    5.4567   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    5.1663   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    4.6888    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5174    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.2642   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.4274   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -5.0332   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.0637    3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.1314    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -3.3946    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.9043    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.2992   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  4  5  2  0
 11 12  1  0
  7 20  1  0
 12 13  2  0
 20  3  2  0
 13 15  1  0
  3  4  1  0
 15 18  2  0
 18 10  1  0
  7  8  1  0
 18 19  1  0
  5  6  1  0
 15 16  1  0
  8 10  1  0
 16 17  1  0
 13 14  1  0
  8  9  2  0
  3  2  1  0
  6  7  2  0
  2  1  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 20 34  1  0
 11 27  1  0
 12 28  1  0
 19 33  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
 14 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.188   4.630  -2.469  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.958   3.387  -1.816  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.460   3.248  -0.552  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.204   4.202   0.145  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.649   3.937   1.444  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.361   2.714   2.047  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.638   1.746   1.345  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.335   0.463   2.020  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.051   0.471   3.218  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.339  -0.842   1.304  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.185  -1.041   0.202  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.181  -2.261  -0.467  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.341  -3.275  -0.024  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.362  -4.462  -0.709  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.497  -3.120   1.088  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.762  -4.247   1.361  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.214  -4.177   2.392  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.515  -1.895   1.766  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.737  -1.719   2.885  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.172   2.022   0.055  0.00  0.00           C+0
HETATM   21  H   UNK     0      -1.714   4.583  -3.454  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.259   4.801  -2.622  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.729   5.457  -1.917  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.448   5.166  -0.289  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.216   4.689   1.988  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.701   2.517   3.062  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.863  -0.264  -0.142  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.829  -2.427  -1.323  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.724  -5.033  -0.238  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.256  -4.064   3.373  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.750  -5.131   2.400  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.954  -3.395   2.193  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.040  -0.904   3.347  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.568   1.299  -0.488  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    3    1                                                       
CONECT    3   20    4    2                                                  
CONECT    4    5    3   24                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   26                                                  
CONECT    7   20    8    6                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11   18    8                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   29                                                       
CONECT   15   13   18   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   30   31   32                                             
CONECT   18   15   10   19                                                  
CONECT   19   18   33                                                       
CONECT   20    7    3   34                                                  
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   14                                                            
CONECT   30   17                                                            
CONECT   31   17                                                            
CONECT   32   17                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

RDKit          3D

34 35  0  0  0  0  0  0  0  0999 V2000
   -2.1881    4.6297   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    3.3869   -1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    3.2482   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    4.2021    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    3.9370    1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    2.7137    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    1.7458    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.4625    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.4711    3.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386   -0.8418    1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -1.0408    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -2.2614   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -3.2750   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -4.4616   -0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -3.1201    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -4.2466    1.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -4.1768    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -1.8949    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -1.7189    2.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    2.0220    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    4.5827   -3.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    4.8015   -2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    5.4567   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    5.1663   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    4.6888    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.5174    3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.2642   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -2.4274   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -5.0332   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -4.0637    3.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.1314    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -3.3946    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.9043    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.2992   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  4  5  2  0
 11 12  1  0
  7 20  1  0
 12 13  2  0
 20  3  2  0
 13 15  1  0
  3  4  1  0
 15 18  2  0
 18 10  1  0
  7  8  1  0
 18 19  1  0
  5  6  1  0
 15 16  1  0
  8 10  1  0
 16 17  1  0
 13 14  1  0
  8  9  2  0
  3  2  1  0
  6  7  2  0
  2  1  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 20 34  1  0
 11 27  1  0
 12 28  1  0
 19 33  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
 14 29  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄O₅

Average Mass

274.2720 Da

Monoisotopic Mass

274.08412 Da

IUPAC Name

2-methoxy-4-(3-methoxybenzoyl)benzene-1,3-diol

Traditional Name

2-methoxy-4-(3-methoxybenzoyl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C(=O)C2=C([H])C([H])=C([H])C(OC([H])([H])[H])=C2[H])C(O[H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C15H14O5/c1-19-10-5-3-4-9(8-10)13(17)11-6-7-12(16)15(20-2)14(11)18/h3-8,16,18H,1-2H3

InChI Key

XCHUYRJMVRXRNU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Securidaca diversifolia	JEOL database	Casu, L., et al, Phytochem. Lett. 3, 226 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	3.18	ALOGPS
logP	3.16	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.52 m³·mol⁻¹	ChemAxon
Polarizability	28.26 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15051456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20463742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Casu, L., et al. (2010). Casu, L., et al, Phytochem. Lett. 3, 226 (2010). Phytochem..

Showing NP-Card for 2,4-dihydroxy-3,3'-dimethoxybenzophenone (NP0039921)

MOL for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

3D MOL for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

3D SDF for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

3D-SDF for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

PDB for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

3D PDB for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

SMILES for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

INCHI for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

Structure for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)

3D Structure for NP0039921 (2,4-dihydroxy-3,3'-dimethoxybenzophenone)