NP-MRD: Showing NP-Card for 2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate (NP0220714)

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Record Information

Version

2.0

Created at

2022-09-05 22:06:11 UTC

Updated at

2022-09-05 22:06:11 UTC

NP-MRD ID

NP0220714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

Description

PM-A belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. 2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate is found in Sarcodon leucopus. Based on a literature review very few articles have been published on PM-A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200062D          

 36 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   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
  2  4  1  0  0  0  0
  4  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.2740   -4.7812    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -3.3544    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732   -2.7472    2.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -2.6198   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -1.2607    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -0.9212    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -1.9102    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -2.4045   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -3.4542   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.9609   -2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.4147    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.7918    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.8575   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    1.2119   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.5255    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    1.8925    0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    1.4695    1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    1.1059    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    1.3917    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    2.7519    0.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    3.4483   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    4.8820   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    2.8075   -1.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    1.0459    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    2.0213    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    2.5009    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    3.5508    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    2.0347    2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.2836   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -0.7543   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645   -1.0846   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -1.5271   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.6609   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6994   -2.1129   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -1.3313    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -0.8893    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -5.1943    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -4.8761    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920   -5.3800    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -3.4358    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -3.2912   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -4.4520   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    0.6109   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270    1.2497   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    1.9488    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    1.7058    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.0700    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.0087   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    5.4605   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    5.3015   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    3.8107    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    4.5002    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    3.2586    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.9808   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -1.7791   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366   -3.1096   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543   -1.4366    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104   -0.6359    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  2  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11  6  1  0
 18 12  1  0
 36 30  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
M  END


  Mrv1652309062200062D          

 36 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   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
  2  4  1  0  0  0  0
  4  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=C(OC(C)=O)C(C2=CC=C(O)C=C2)=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O10/c1-13(27)33-23-21(17-5-9-19(31)10-6-17)25(35-15(3)29)26(36-16(4)30)22(24(23)34-14(2)28)18-7-11-20(32)12-8-18/h5-12,31-32H,1-4H3

> <INCHI_KEY>
UMJFGLNAUQKBET-UHFFFAOYSA-N

> <FORMULA>
C26H22O10

> <MOLECULAR_WEIGHT>
494.452

> <EXACT_MASS>
494.121296908

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.31154695367084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

> <JCHEM_LOGP>
3.0896097940000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.773514689843894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.169312401559408

> <JCHEM_PKA_STRONGEST_BASIC>
-5.51309069692804

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
124.8218

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.498   0.631   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.832  -0.139   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.631  -7.869   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.503  -6.299   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   11   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24    5   30                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂O₁₀

Average Mass

494.4520 Da

Monoisotopic Mass

494.12130 Da

IUPAC Name

2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

Traditional Name

2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(OC(C)=O)C(C2=CC=C(O)C=C2)=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C26H22O10/c1-13(27)33-23-21(17-5-9-19(31)10-6-17)25(35-15(3)29)26(36-16(4)30)22(24(23)34-14(2)28)18-7-11-20(32)12-8-18/h5-12,31-32H,1-4H3

InChI Key

UMJFGLNAUQKBET-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Sarcodon leucopus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Tetracarboxylic acid or derivatives
Biphenyl
Phenol ester
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.09	ChemAxon
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.82 m³·mol⁻¹	ChemAxon
Polarizability	48.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014220

Chemspider ID

34238291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86302374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate (NP0220714)

MOL for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

3D MOL for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

3D SDF for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

3D-SDF for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

PDB for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

3D PDB for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

SMILES for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

INCHI for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

Structure for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)

3D Structure for NP0220714 (2,5,6-tris(acetyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl acetate)