NP-MRD: Showing NP-Card for Agonodepside A (NP0004255)

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Record Information

Version

2.0

Created at

2020-12-09 01:46:30 UTC

Updated at

2021-07-15 16:48:40 UTC

NP-MRD ID

NP0004255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agonodepside A

Provided By

NPAtlas

Description

5-[(2E)-but-2-en-2-yl]-3-hydroxy-2-methylphenyl 6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate 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 A is found in Unknown-fungus sp. Agonodepside A was first documented in 2002 (PMID: 12141869). Based on a literature review very few articles have been published on 5-[(2E)-but-2-en-2-yl]-3-hydroxy-2-methylphenyl 6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

 54 55  0  0  0  0            999 V2000
    6.5367    1.3087    2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.6630    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.4422    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.8563    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.1968    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -0.6128   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -1.1980   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.5996   -2.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.3728   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -2.0056   -2.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2532   -0.4600   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.5292   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.7171   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.9445   -2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    2.7803   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    4.0349   -1.7884 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          

 54 55  0  0  0  0            999 V2000
    6.5367    1.3087    2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.6630    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2487   -0.6128   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2043   -1.8441   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -3.1061   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -1.6442   -3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    2.4284   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.6988   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.0418   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    2.7526   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    4.8760   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    3.9272   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    4.3004   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    1.0418   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509   -1.8935    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   -3.0486    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -3.7728    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -3.7801    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -2.8112    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.0635    1.6492 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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 11 28  2  0  0  0  0
 28  5  1  0  0  0  0
 26 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  6 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C(=C(/[H])C([H])([H])[H])C([H])([H])[H])=C(C(=O)OC2=C([H])C(=C([H])C(O[H])=C2C([H])([H])[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C(O[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O5/c1-7-12(3)16-9-18(24)14(5)20(10-16)28-23(27)21-17(13(4)8-2)11-19(25)15(6)22(21)26/h7-11,24-26H,1-6H3/b12-7+,13-8+

> <INCHI_KEY>
MQRHCNRZGMQERA-INOXDZRUSA-N

> <FORMULA>
C23H26O5

> <MOLECULAR_WEIGHT>
382.456

> <EXACT_MASS>
382.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41224883557101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2E)-but-2-en-2-yl]-3-hydroxy-2-methylphenyl 6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
7.246291377666669

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.441592491239508

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.746316580783962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9986989835062525

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
113.1696

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2E)-but-2-en-2-yl]-3-hydroxy-2-methylphenyl 6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    6.5367    1.3087    2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.6630    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.4422    1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    0.8563    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.1968    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487   -0.6128   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -1.1980   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.5996   -2.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.3728   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -2.0056   -2.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -0.9652   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.1650   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -0.2095   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970    0.7998   -0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.4600   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.5292   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.7171   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    1.9445   -2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    2.7803   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    4.0349   -1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    0.2778   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175   -0.9016    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -1.0814    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -1.8906    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -3.1850    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681   -1.6713    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -2.6916    0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.3874    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    2.2945    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    1.5369    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    0.6600    3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    0.3842    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.2522    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    1.5856    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.0713    3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -0.4716   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -2.0330   -3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -1.8441   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -3.1061   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -1.6442   -3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    2.4284   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.6988   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.0418   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4626    2.7526   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    4.8760   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    3.9272   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    4.3004   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    1.0418   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509   -1.8935    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512   -3.0486    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -3.7728    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -3.7801    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -2.8112    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.0635    1.6492 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 11 28  2  0
 28  5  1  0
 26 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  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       6.537   1.309   2.629  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.762   0.663   1.529  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.471   0.442   1.609  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.767   0.856   2.849  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.693  -0.197   0.525  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.249  -0.613  -0.657  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.449  -1.198  -1.610  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.070  -1.600  -2.788  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.088  -1.373  -1.392  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.297  -2.006  -2.457  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.498  -0.965  -0.215  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.146  -1.165  -0.057  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.826  -0.210  -0.444  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.297   0.800  -0.929  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.253  -0.460  -0.258  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.147   0.529  -0.537  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.924   1.717  -1.316  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.077   1.944  -2.494  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.724   2.780  -1.015  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.540   4.035  -1.788  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.514   0.278  -0.205  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.918  -0.902   0.363  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.260  -1.081   0.662  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.026  -1.891   0.635  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.443  -3.185   1.250  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.668  -1.671   0.320  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.828  -2.692   0.609  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.324  -0.387   0.710  0.00  0.00           C+0
HETATM   29  H   UNK     0       6.086   2.295   2.924  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.570   1.537   2.328  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.473   0.660   3.524  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.319   0.384   0.657  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.472   1.252   3.605  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.954   1.586   2.603  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.327  -0.071   3.313  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.316  -0.472  -0.818  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.617  -2.033  -3.557  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.204  -1.844  -2.343  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.518  -3.106  -2.435  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.616  -1.644  -3.450  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.768   2.428  -3.314  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.306   2.699  -2.273  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.742   1.042  -2.991  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.463   2.753  -0.236  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.050   4.876  -1.241  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.034   3.927  -2.778  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.473   4.300  -1.849  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.245   1.042  -0.426  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.651  -1.894   1.071  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.051  -3.049   2.156  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.544  -3.773   1.529  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.004  -3.780   0.504  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.897  -2.811   0.491  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.848  -0.064   1.649  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   33   34   35                                             
CONECT    5    3    6   28                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   37                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9   38   39   40                                             
CONECT   11    9   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   41   42   43                                             
CONECT   19   17   20   44                                                  
CONECT   20   19   45   46   47                                             
CONECT   21   16   22   48                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   49                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24   50   51   52                                             
CONECT   26   24   27   15                                                  
CONECT   27   26   53                                                       
CONECT   28   11    5   54                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
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    1.5176   -3.1061   -2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -1.6442   -3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    2.4284   -3.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.6988   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    1.0418   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0504    4.8760   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343    3.9272   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    4.3004   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    1.0418   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5440   -3.7728    1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8968   -2.8112    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -0.0635    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  1 30  1  0
  1 31  1  0
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 28 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-[(2E)-But-2-en-2-yl]-3-hydroxy-2-methylphenyl 6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoic acid	Generator
Agono-depside a	MeSH

Chemical Formula

C₂₃H₂₆O₅

Average Mass

382.4560 Da

Monoisotopic Mass

382.17802 Da

IUPAC Name

5-[(2E)-but-2-en-2-yl]-3-hydroxy-2-methylphenyl 6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate

Traditional Name

5-[(2E)-but-2-en-2-yl]-3-hydroxy-2-methylphenyl 6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H26O5/c1-7-12(3)16-9-18(24)14(5)20(10-16)28-23(27)21-17(13(4)8-2)11-19(25)15(6)22(21)26/h7-11,24-26H,1-6H3/b12-7+,13-8+

InChI Key

MQRHCNRZGMQERA-INOXDZRUSA-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
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenylpropene
Phenoxy compound
Benzoyl
O-cresol
Resorcinol
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	5.29	ALOGPS
logP	7.25	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.17 m³·mol⁻¹	ChemAxon
Polarizability	43.41 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

NPA002640

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8424814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10249327

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao S, Lee AS, Huang Y, Flotow H, Ng S, Butler MS, Buss AD: Agonodepsides a and B: two new depsides from a filamentous fungus F7524. J Nat Prod. 2002 Jul;65(7):1037-8. doi: 10.1021/np010626i. [PubMed:12141869 ]

Showing NP-Card for Agonodepside A (NP0004255)

MOL for NP0004255 (Agonodepside A)

3D MOL for NP0004255 (Agonodepside A)

3D SDF for NP0004255 (Agonodepside A)

3D-SDF for NP0004255 (Agonodepside A)

PDB for NP0004255 (Agonodepside A)

3D PDB for NP0004255 (Agonodepside A)

SMILES for NP0004255 (Agonodepside A)

INCHI for NP0004255 (Agonodepside A)

Structure for NP0004255 (Agonodepside A)

3D Structure for NP0004255 (Agonodepside A)