NP-MRD: Showing NP-Card for Agonodepside B (NP0004256)

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Record Information

Version

2.0

Created at

2020-12-09 01:46:32 UTC

Updated at

2021-07-15 16:48:41 UTC

NP-MRD ID

NP0004256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agonodepside B

Provided By

NPAtlas

Description

6-[(2E)-but-2-en-2-yl]-4-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyloxy}-2-hydroxy-3-methylbenzoic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Agonodepside B is found in Unknown-fungus sp. Based on a literature review very few articles have been published on 6-[(2E)-but-2-en-2-yl]-4-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyloxy}-2-hydroxy-3-methylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

 57 58  0  0  0  0            999 V2000
   -4.9105   -3.2084   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -1.8870   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -1.2189   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6947    0.8097   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    2.0535    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    2.6946    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    2.7002    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    4.0836    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    2.0382    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118053D          

 57 58  0  0  0  0            999 V2000
   -4.9105   -3.2084   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -1.8870   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9467   -3.7507   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317   -3.0622   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -3.7861   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -1.4928   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788   -2.7770   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.3652   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.2513   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.3416   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    3.6399    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    3.9508    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    4.7395    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    4.5129    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    2.8158    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.0221   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    1.2952   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -0.3813   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    0.8309   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.1363   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -0.1363   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    0.1665   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.5713   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -3.3283    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -2.1733    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -0.4743    4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.1563    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.6055    3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 13  5  1  0  0  0  0
 30 17  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  6 39  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 12 44  1  0  0  0  0
 18 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])=C(OC(=O)C2=C(O[H])C(=C(O[H])C([H])=C2\C(=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C1O[H])C([H])([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-7-11(3)15-9-17(25)13(5)21(26)20(15)24(30)31-18-10-16(12(4)8-2)19(23(28)29)22(27)14(18)6/h7-10,25-27H,1-6H3,(H,28,29)/b11-7+,12-8+

> <INCHI_KEY>
LFTHRDXERPBJOF-MKICQXMISA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.465

> <EXACT_MASS>
426.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.39960321692537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2E)-but-2-en-2-yl]-4-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyloxy}-2-hydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
7.553874285666668

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.876695125116932

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6516648131048046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9986999067248865

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
120.42579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2E)-but-2-en-2-yl]-4-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyloxy}-2-hydroxy-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.9105   -3.2084   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -1.8870   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -1.2189   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -1.9122   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0292    2.6946    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7899    4.0836    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4435    2.7065    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.7325   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    0.1084    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.0070   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.8262    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2038    0.4231   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -0.1212    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    0.1152   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    0.4008   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.2430   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579    0.4941   -3.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.8434    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -1.5369    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -1.5303    0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -2.3427    2.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -1.0069    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.7036    3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -0.4381    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -0.6475    3.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -3.7507   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317   -3.0622   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -3.7861   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -1.4928   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788   -2.7770   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.3652   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.2513   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.3416   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    3.6399    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    3.9508    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    4.7395    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    4.5129    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    2.8158    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.0221   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    1.2952   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -0.3813   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    0.8309   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.1363   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -0.1363   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    0.1665   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.5713   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -3.3283    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -2.1733    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -0.4743    4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.1563    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.6055    3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  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
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 19 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 13  5  1  0
 30 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  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      -4.910  -3.208  -1.615  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.700  -1.887  -0.931  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.522  -1.219  -1.065  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.536  -1.912  -1.912  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.458   0.113  -0.521  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.695   0.810  -0.494  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.793   2.054   0.015  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.029   2.695   0.019  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.707   2.700   0.526  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.790   4.084   1.095  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.477   2.038   0.514  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.444   2.707   1.021  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.348   0.733  -0.010  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.057   0.108   0.124  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.715  -1.007  -0.247  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.024   0.826   0.755  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.251   0.267   0.915  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.204   0.423  -0.020  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.510  -0.121   0.087  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.394   0.115  -1.032  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.838   0.401  -1.066  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.816   0.243  -2.263  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.658   0.494  -3.482  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.787  -0.843   1.213  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.054  -1.537   1.381  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.035  -1.530   0.647  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.240  -2.343   2.522  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.793  -1.007   2.198  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.995  -1.704   3.348  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.517  -0.438   2.027  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.501  -0.648   3.109  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.947  -3.751  -1.523  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.232  -3.062  -2.659  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.655  -3.786  -1.023  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.486  -1.493  -0.327  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.079  -2.777  -1.405  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.154  -2.365  -2.810  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.866  -1.251  -2.443  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.566   0.342  -0.900  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.138   3.640   0.399  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.196   3.951   2.129  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.421   4.739   0.483  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.762   4.513   1.150  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.553   2.816   1.259  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.982   1.022  -0.910  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.006   1.295  -1.817  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.415  -0.381  -1.592  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.271   0.831  -0.164  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.757   0.136  -2.340  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.570  -0.136  -3.475  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.061   0.167  -4.353  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.866   1.571  -3.611  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.388  -3.328   2.328  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.683  -2.173   3.762  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.948  -0.474   4.115  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.265   0.156   2.978  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.016  -1.605   3.013  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   36   37   38                                             
CONECT    5    3    6   13                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   40                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9   41   42   43                                             
CONECT   11    9   12   13                                                  
CONECT   12   11   44                                                       
CONECT   13   11   14    5                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   46   47   48                                             
CONECT   22   20   23   49                                                  
CONECT   23   22   50   51   52                                             
CONECT   24   19   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   53                                                       
CONECT   28   24   29   30                                                  
CONECT   29   28   54                                                       
CONECT   30   28   31   17                                                  
CONECT   31   30   55   56   57                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   18                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   27                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

RDKit          3D

57 58  0  0  0  0  0  0  0  0999 V2000
   -4.9105   -3.2084   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -1.8870   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -1.2189   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -1.9122   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    0.1126   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    0.8097   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    2.0535    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    2.6946    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    2.7002    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    4.0836    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    2.0382    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    2.7065    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.7325   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    0.1084    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.0070   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.8262    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    0.2668    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    0.4231   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -0.1212    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    0.1152   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    0.4008   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.2430   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579    0.4941   -3.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.8434    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -1.5369    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -1.5303    0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -2.3427    2.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -1.0069    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.7036    3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5174   -0.4381    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -0.6475    3.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -3.7507   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317   -3.0622   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6550   -3.7861   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -1.4928   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788   -2.7770   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.3652   -2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -1.2513   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    0.3416   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    3.6399    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    3.9508    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    4.7395    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617    4.5129    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    2.8158    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.0221   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    1.2952   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153   -0.3813   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    0.8309   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    0.1363   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -0.1363   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    0.1665   -4.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.5713   -3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -3.3283    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -2.1733    3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -0.4743    4.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.1563    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.6055    3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  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
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 19 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 13  5  1  0
 30 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[(2E)-But-2-en-2-yl]-4-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyloxy}-2-hydroxy-3-methylbenzoate	Generator

Chemical Formula

C₂₄H₂₆O₇

Average Mass

426.4650 Da

Monoisotopic Mass

426.16785 Da

IUPAC Name

6-[(2E)-but-2-en-2-yl]-4-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyloxy}-2-hydroxy-3-methylbenzoic acid

Traditional Name

6-[(2E)-but-2-en-2-yl]-4-{6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyloxy}-2-hydroxy-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C1=CC(OC(=O)C2=C(O)C(C)=C(O)C=C2\C(C)=C\C)=C(C)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C24H26O7/c1-7-11(3)15-9-17(25)13(5)21(26)20(15)24(30)31-18-10-16(12(4)8-2)19(23(28)29)22(27)14(18)6/h7-10,25-27H,1-6H3,(H,28,29)/b11-7+,12-8+

InChI Key

LFTHRDXERPBJOF-MKICQXMISA-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
Unknown-fungus sp.	NPAtlas	12141869

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Hydroxybenzoic acid
Phenol ester
Benzoate ester
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
Phenylpropene
Phenoxy compound
Benzoyl
O-cresol
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	4.66	ALOGPS
logP	7.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.43 m³·mol⁻¹	ChemAxon
Polarizability	46.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018218

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Agonodepside B (NP0004256)

MOL for NP0004256 (Agonodepside B)

3D MOL for NP0004256 (Agonodepside B)

3D SDF for NP0004256 (Agonodepside B)

3D-SDF for NP0004256 (Agonodepside B)

PDB for NP0004256 (Agonodepside B)

3D PDB for NP0004256 (Agonodepside B)

SMILES for NP0004256 (Agonodepside B)

INCHI for NP0004256 (Agonodepside B)

Structure for NP0004256 (Agonodepside B)

3D Structure for NP0004256 (Agonodepside B)