NP-MRD: Showing NP-Card for ardisiphenol a (NP0290726)

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Record Information

Version

2.0

Created at

2022-09-09 21:32:55 UTC

Updated at

2022-09-09 21:32:55 UTC

NP-MRD ID

NP0290726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ardisiphenol a

Description

Ardisiphenol A belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Ardisiphenol A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522262D          

 27 27  0  0  0  0            999 V2000
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 16 23  1  0  0  0  0
 23 24  1  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
M  END

     RDKit          3D

 65 65  0  0  0  0  0  0  0  0999 V2000
    8.6127    1.2695    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6608    0.1212    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889    0.1892    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -0.9693    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -1.0332    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    0.1549   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    0.3428    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    1.5431    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    1.4597   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.2946   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    0.2915    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -0.9018   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -0.9285   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -2.0663   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -2.1325   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -1.0431   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.3551   -1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -0.4208   -2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694   -0.7581   -3.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841    0.8551   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    1.1721   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    2.4429   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    0.2048   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.5972    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    0.5153    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    0.9443    2.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001    0.0600    2.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047    1.0302    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281    2.2382    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.3664   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408    0.0668   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223   -0.8276    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    0.0629    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.1666    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -1.8989    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.9791    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -1.2571   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -1.9221    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -0.0771   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    1.0771   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.5702    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    0.4936    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    2.4593    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    1.5744    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    2.3908   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    1.3951   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.6440   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4126   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.1507    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    1.2290    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -1.0310    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.8530    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.1067   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    0.0535   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -2.0834   -2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -3.0148   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -2.1056    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062   -3.1321   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3318   -2.3535   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0546   -1.1019   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997    1.5910   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    3.2087   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    0.0770    3.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0079    1.3762    3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    1.6884    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
M  END


  Mrv1533004171522262D          

 27 27  0  0  0  0            999 V2000
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 16 23  1  0  0  0  0
 23 24  1  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
M  END
> <DATABASE_ID>
NP0290726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3

> <INCHI_KEY>
DHSHIDBWARFSDH-UHFFFAOYSA-N

> <FORMULA>
C23H38O4

> <MOLECULAR_WEIGHT>
378.553

> <EXACT_MASS>
378.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.17537881948582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-6-pentadecylphenyl acetate

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
8.360758846333333

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.157798327282299

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.601391886717451

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058691579996922

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
110.60739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-6-pentadecylphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
6-Pentadecyl-1,2,4-trihydroxybenzene-1-O-acetate	ChEBI
6-Pentadecyl-1,2,4-trihydroxybenzene-1-O-acetic acid	Generator

Chemical Formula

C₂₃H₃₈O₄

Average Mass

378.5530 Da

Monoisotopic Mass

378.27701 Da

IUPAC Name

2,4-dihydroxy-6-pentadecylphenyl acetate

Traditional Name

2,4-dihydroxy-6-pentadecylphenyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1OC(C)=O

InChI Identifier

InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(25)18-22(26)23(20)27-19(2)24/h17-18,25-26H,3-16H2,1-2H3

InChI Key

DHSHIDBWARFSDH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetate ester (CHEBI:65430 )
resorcinols (CHEBI:65430 )

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	7.87	ALOGPS
logP	8.36	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	110.61 m³·mol⁻¹	ChemAxon
Polarizability	47.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

10091080

PDB ID

Not Available

ChEBI ID

65430

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ardisiphenol a (NP0290726)

MOL for NP0290726 (ardisiphenol a)

3D MOL for NP0290726 (ardisiphenol a)

3D SDF for NP0290726 (ardisiphenol a)

3D-SDF for NP0290726 (ardisiphenol a)

PDB for NP0290726 (ardisiphenol a)

3D PDB for NP0290726 (ardisiphenol a)

SMILES for NP0290726 (ardisiphenol a)

INCHI for NP0290726 (ardisiphenol a)

Structure for NP0290726 (ardisiphenol a)

3D Structure for NP0290726 (ardisiphenol a)