NP-MRD: Showing NP-Card for Rhizoctonic acid (NP0005417)

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Record Information

Version

2.0

Created at

2020-12-09 02:39:48 UTC

Updated at

2021-07-15 16:51:56 UTC

NP-MRD ID

NP0005417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizoctonic acid

Provided By

NPAtlas

Description

5-Hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Rhizoctonic acid is found in Cynodon dactylon, Hopea hainanensis and Rhizoctonia sp.. Rhizoctonic acid was first documented in 2004 (PMID: 15261382). Based on a literature review very few articles have been published on 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

 40 41  0  0  0  0            999 V2000
    0.7599   -0.7401   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.4831   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.1870   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.1282   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.1590    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.2666   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.3964    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.3384    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.5945    3.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.0501    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.0254    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.2807    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.1600    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.8663    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.1110    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -3.2564    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.6785   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    0.5650   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    0.7993   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.5885   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.3940   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    2.5543    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    3.6616   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.5940    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7708   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.7613   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.0448   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.3183   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.6063    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.2777   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.1813    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6399    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.6076    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -3.1045    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -3.9361   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -3.8566    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.4586   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.0926   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5573   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    3.1358    0.5673 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10  3  1  0  0  0  0
 21 13  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 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
    0.7599   -0.7401   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.4831   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.1870   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.1282   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.1590    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.2666   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.3964    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.3384    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.5945    3.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.0501    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.0254    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.2807    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.1600    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.8663    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.1110    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -3.2564    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.6785   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    0.5650   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    0.7993   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.5885   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.3940   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    2.5543    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    3.6616   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.5940    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7708   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.7613   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.0448   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.3183   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.6063    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.2777   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.1813    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6399    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.6076    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -3.1045    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -3.9361   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -3.8566    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.4586   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.0926   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5573   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    3.1358    0.5673 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10  3  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 24 40  1  0
M  END


  Mrv1652306242118193D          

 40 41  0  0  0  0            999 V2000
    0.7599   -0.7401   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.4831   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.1870   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.1282   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.1590    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.2666   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.3964    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.3384    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.5945    3.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.0501    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.0254    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.2807    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.1600    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.8663    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.1110    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -3.2564    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.6785   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    0.5650   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    0.7993   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.5885   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.3940   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    2.5543    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    3.6616   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.5940    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7708   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.7613   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.0448   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.3183   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.6063    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.2777   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.1813    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6399    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.6076    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -3.1045    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -3.9361   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -3.8566    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.4586   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.0926   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5573   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    3.1358    0.5673 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10  3  1  0  0  0  0
 21 13  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  4 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(O[H])=C([H])C(OC([H])([H])[H])=C1C(=O)C1=C(O[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O7/c1-8-4-11(19)15(12(5-8)23-2)16(20)14-10(17(21)22)6-9(18)7-13(14)24-3/h4-7,18-19H,1-3H3,(H,21,22)

> <INCHI_KEY>
WAVNWOVGGNONJD-UHFFFAOYSA-N

> <FORMULA>
C17H16O7

> <MOLECULAR_WEIGHT>
332.308

> <EXACT_MASS>
332.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84136943133046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.3311299759999997

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.203302488390218

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7857273463547596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590446550305684

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
85.81909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.7599   -0.7401   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.4831   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.1870   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.1282   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.1590    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.2666   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.3964    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.3384    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.5945    3.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.0501    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.0254    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.2807    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.1600    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.8663    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.1110    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -3.2564    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.6785   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    0.5650   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    0.7993   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.5885   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.3940   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    2.5543    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    3.6616   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.5940    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7708   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.7613   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.0448   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.3183   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.6063    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.2777   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.1813    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6399    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.6076    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -3.1045    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -3.9361   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -3.8566    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.4586   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.0926   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5573   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    3.1358    0.5673 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10  3  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 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       0.760  -0.740  -2.759  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.498  -0.483  -1.415  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.466  -0.187  -0.480  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.793  -0.128  -0.848  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.785   0.159   0.064  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.239   0.267  -0.284  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.442   0.396   1.373  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.108   0.338   1.758  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.883   0.595   3.096  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.087   0.050   0.854  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.291  -0.025   1.264  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.541  -0.281   2.499  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.480   0.160   0.485  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.382  -0.866   0.277  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.125  -2.111   0.781  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.897  -3.256   0.684  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.554  -0.679  -0.431  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.860   0.565  -0.956  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.027   0.799  -1.668  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.976   1.589  -0.755  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.785   1.394  -0.035  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.952   2.554   0.176  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.310   3.662  -0.364  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.198   2.594   0.905  0.00  0.00           O+0
HETATM   25  H   UNK     0       1.803  -0.771  -3.088  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.351  -1.761  -3.053  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.154  -0.045  -3.425  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.129  -0.318  -1.882  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.747  -0.606   0.166  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.435   0.278  -1.352  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.676   1.181   0.217  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.200   0.640   2.127  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.010   0.608   3.517  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.941  -3.104   0.388  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.423  -3.936  -0.087  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.833  -3.857   1.634  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.258  -1.459  -0.611  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.884   1.093  -1.242  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.231   2.557  -1.163  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.985   3.136   0.567  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   29   30   31                                             
CONECT    7    5    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   33                                                       
CONECT   10    8   11    3                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   34   35   36                                             
CONECT   17   14   18   37                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   38                                                       
CONECT   20   18   21   39                                                  
CONECT   21   20   22   13                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   40                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34   16                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
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
    0.7599   -0.7401   -2.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.4831   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -0.1870   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.1282   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.1590    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.2666   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    0.3964    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.3384    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.5945    3.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    0.0501    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.0254    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -0.2807    2.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.1600    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.8663    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.1110    0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -3.2564    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.6785   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    0.5650   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    0.7993   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.5885   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.3940   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    2.5543    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    3.6616   -0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.5940    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7708   -3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.7613   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.0448   -3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.3183   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -0.6063    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.2777   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763    1.1813    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6399    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.6076    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -3.1045    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -3.9361   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -3.8566    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -1.4586   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.0926   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5573   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    3.1358    0.5673 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
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10  3  1  0
 21 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 24 40  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-Hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate	Generator
Rhizoctonate	Generator

Chemical Formula

C₁₇H₁₆O₇

Average Mass

332.3080 Da

Monoisotopic Mass

332.08960 Da

IUPAC Name

5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid

Traditional Name

5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=CC(O)=C1C(=O)C1=C(OC)C=C(O)C=C1C(O)=O

InChI Identifier

InChI=1S/C17H16O7/c1-8-4-11(19)15(12(5-8)23-2)16(20)14-10(17(21)22)6-9(18)7-13(14)24-3/h4-7,18-19H,1-3H3,(H,21,22)

InChI Key

WAVNWOVGGNONJD-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
Cynodon dactylon	LOTUS Database	35616633
Hopea hainanensis	LOTUS Database	35616633
Rhizoctonia sp.	NPAtlas	15261382

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
M-methoxybenzoic acid or derivatives
Hydroxybenzoic acid
Methoxyphenol
Benzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
M-cresol
Methoxybenzene
Phenol ether
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Vinylogous acid
Ketone
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	2.28	ALOGPS
logP	3.33	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.82 m³·mol⁻¹	ChemAxon
Polarizability	32.84 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

NPA012620

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46216851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma YM, Li Y, Liu JY, Song YC, Tan RX: Anti-Helicobacter pylori metabolites from Rhizoctonia sp. Cy064, an endophytic fungus in Cynodon dactylon. Fitoterapia. 2004 Jul;75(5):451-6. doi: 10.1016/j.fitote.2004.03.007. [PubMed:15261382 ]

Showing NP-Card for Rhizoctonic acid (NP0005417)

MOL for NP0005417 (Rhizoctonic acid)

3D MOL for NP0005417 (Rhizoctonic acid)

3D SDF for NP0005417 (Rhizoctonic acid)

3D-SDF for NP0005417 (Rhizoctonic acid)

PDB for NP0005417 (Rhizoctonic acid)

3D PDB for NP0005417 (Rhizoctonic acid)

SMILES for NP0005417 (Rhizoctonic acid)

INCHI for NP0005417 (Rhizoctonic acid)

Structure for NP0005417 (Rhizoctonic acid)

3D Structure for NP0005417 (Rhizoctonic acid)