NP-MRD: Showing NP-Card for Armillatin (NP0049209)

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Record Information

Version

2.0

Created at

2022-03-17 21:08:50 UTC

Updated at

2022-03-17 21:08:50 UTC

NP-MRD ID

NP0049209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Armillatin

Description

Armillatin belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Armillatin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Armillatin has been detected, but not quantified in, mushrooms. Armillatin is found in Armillaria mellea . This could make armillatin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061310372D          

 44 47  0  0  0  0            999 V2000
   -2.3753  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303   -7.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2110   -7.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -8.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -9.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723   -7.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5162   -8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811  -10.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811   -9.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871   -7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5676   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -15.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -13.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -9.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -12.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -11.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562  -10.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 27  2  1  0  0  0  0
 27 22  2  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  5  1  0  0  0  0
 37 26  1  0  0  0  0
 37 30  1  0  0  0  0
 38 21  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 29  1  0  0  0  0
 40 31  1  0  0  0  0
 41 33  2  0  0  0  0
 42 35  2  0  0  0  0
 43 32  1  0  0  0  0
 43 35  1  0  0  0  0
 44 33  1  0  0  0  0
 44 38  1  0  0  0  0
M  END


  Mrv0541 05061310372D          

 44 47  0  0  0  0            999 V2000
   -2.3753  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303   -7.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2110   -7.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273  -10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -8.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -9.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723   -7.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5162   -8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811  -10.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977   -8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7467  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7811   -9.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -13.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -12.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842  -12.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3871   -7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5676   -9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7707  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342  -15.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -13.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -9.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092  -12.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717  -11.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562  -10.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 27  2  1  0  0  0  0
 27 22  2  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  5  1  0  0  0  0
 37 26  1  0  0  0  0
 37 30  1  0  0  0  0
 38 21  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 29  1  0  0  0  0
 40 31  1  0  0  0  0
 41 33  2  0  0  0  0
 42 35  2  0  0  0  0
 43 32  1  0  0  0  0
 43 35  1  0  0  0  0
 44 33  1  0  0  0  0
 44 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3

> <INCHI_KEY>
SFZLJVNEGHGCDQ-UHFFFAOYSA-N

> <FORMULA>
C38H58O6

> <MOLECULAR_WEIGHT>
610.8635

> <EXACT_MASS>
610.423339588

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.48517305679658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
11.752145499666671

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.556002791890826

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697531377898224

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0029209307267175

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
176.56440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.434 -19.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.557 -22.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.337 -13.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.794 -14.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.266 -18.354   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.100 -18.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.767 -19.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.433 -18.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.901 -19.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.234 -18.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.568 -19.523   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.902 -18.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.235 -19.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.569 -18.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.903 -19.523   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.236 -18.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.570 -19.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.904 -18.753   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.238 -19.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.548 -16.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.150 -17.664   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.557 -25.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.867 -26.909   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.735 -14.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.497 -16.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.125 -19.842   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.327 -24.241   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.036 -15.778   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.327 -26.909   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.125 -16.867   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.637 -25.575   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.637 -20.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.571 -18.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.867 -24.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.637 -22.908   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.256 -14.647   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.726 -18.354   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.239 -18.753   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.557 -28.242   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.177 -25.575   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.571 -17.213   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      20.177 -22.908   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.867 -21.574   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.905 -19.523   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   33                                                       
CONECT   20   21   28                                                       
CONECT   21   20   38                                                       
CONECT   22   27   29                                                       
CONECT   23   29   31                                                       
CONECT   24   28   36                                                       
CONECT   25   30   36                                                       
CONECT   26   32   37                                                       
CONECT   27    2   22   34                                                  
CONECT   28   20   24   30                                                  
CONECT   29   22   23   39                                                  
CONECT   30   25   28   37                                                  
CONECT   31   23   34   40                                                  
CONECT   32   26   38   43                                                  
CONECT   33   19   41   44                                                  
CONECT   34   27   31   35                                                  
CONECT   35   34   42   43                                                  
CONECT   36    3    4   24   25                                             
CONECT   37    5   26   30   38                                             
CONECT   38   21   32   37   44                                             
CONECT   39   29                                                            
CONECT   40   31                                                            
CONECT   41   33                                                            
CONECT   42   35                                                            
CONECT   43   32   35                                                       
CONECT   44   33   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
2a-(Hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₃₈H₅₈O₆

Average Mass

610.8635 Da

Monoisotopic Mass

610.42334 Da

IUPAC Name

2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

139051-17-5

SMILES

CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C

InChI Identifier

InChI=1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3

InChI Key

SFZLJVNEGHGCDQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Armillaria mellea	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
M-cresol
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Toluene
Phenol
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.55	ALOGPS
logP	11.75	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	73.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0038743

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018154

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Armillatin (NP0049209)

MOL for NP0049209 (Armillatin)

3D MOL for NP0049209 (Armillatin)

3D SDF for NP0049209 (Armillatin)

3D-SDF for NP0049209 (Armillatin)

PDB for NP0049209 (Armillatin)

3D PDB for NP0049209 (Armillatin)

SMILES for NP0049209 (Armillatin)

INCHI for NP0049209 (Armillatin)

Structure for NP0049209 (Armillatin)

3D Structure for NP0049209 (Armillatin)