NP-MRD: Showing NP-Card for (2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate (NP0203858)

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Record Information

Version

2.0

Created at

2022-09-04 23:25:16 UTC

Updated at

2022-09-04 23:25:16 UTC

NP-MRD ID

NP0203858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate

Description

(2S)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. (2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate is found in Zollernia paraensis. Based on a literature review very few articles have been published on (2S)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201252D          

 29 30  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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
   -0.7145   -3.7125    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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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
    2.8579   -3.3000    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   -0.8250    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -7.8418    1.5969   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704    1.6346   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659    2.7250   -0.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843    0.4956   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    0.5310   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.3816    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    0.4211    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    0.6066    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.6422    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.7948    1.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8090   -1.5076    1.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -2.5444    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -3.2250    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -2.8441    0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -0.7059    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -1.0078    2.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -0.2956    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.1675    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    0.2514    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991    0.5660   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965    0.9941   -0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    0.1160   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    0.5424   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283   -1.1127   -1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    0.4580   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.0316   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.0673   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.7555   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.7204   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145    0.6039   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4686    2.3208   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8749    1.8770   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    0.2371    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    0.3025    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    1.3604    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    0.9762    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -1.2300    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -2.6218    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -3.2597    3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -4.2239    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.4194    2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    0.3343    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810   -0.1554   -2.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    1.5379   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060    0.5469   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.7039   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    0.1757   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    0.9003   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    0.8362   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 14  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  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 28  2  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 28  8  1  0
 26 17  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 10 37  1  6
  9 35  1  0
  9 36  1  0
  7 34  1  0
  6 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 49  1  0
 28 48  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
M  END


  Mrv1652309052201252D          

 29 30  0  0  1  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   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
   -0.7145   -3.7125    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
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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
    2.8579   -3.3000    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   -0.8250    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H](CC1=CC=C(OC(C)=O)C=C1)C(=O)C1=CC=C(OC(C)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O8/c1-12(22)27-16-6-4-15(5-7-16)10-20(29-14(3)24)21(26)18-9-8-17(11-19(18)25)28-13(2)23/h4-9,11,20,25H,10H2,1-3H3/t20-/m0/s1

> <INCHI_KEY>
XYTUBPYFYSWFDL-FQEVSTJZSA-N

> <FORMULA>
C21H20O8

> <MOLECULAR_WEIGHT>
400.383

> <EXACT_MASS>
400.115817604

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40551982672248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate

> <JCHEM_LOGP>
2.940817936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.43089243491081

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473168913504237

> <JCHEM_PKA_STRONGEST_BASIC>
-5.281388900084548

> <JCHEM_POLAR_SURFACE_AREA>
116.2

> <JCHEM_REFRACTIVITY>
100.67310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -1.540   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26                                                            
CONECT   28    8   29                                                       
CONECT   29   28    5                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
(2S)-1-[4-(Acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetic acid	Generator

Chemical Formula

C₂₁H₂₀O₈

Average Mass

400.3830 Da

Monoisotopic Mass

400.11582 Da

IUPAC Name

(2S)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate

Traditional Name

(2S)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H](CC1=CC=C(OC(C)=O)C=C1)C(=O)C1=CC=C(OC(C)=O)C=C1O

InChI Identifier

InChI=1S/C21H20O8/c1-12(22)27-16-6-4-15(5-7-16)10-20(29-14(3)24)21(26)18-9-8-17(11-19(18)25)28-13(2)23/h4-9,11,20,25H,10H2,1-3H3/t20-/m0/s1

InChI Key

XYTUBPYFYSWFDL-FQEVSTJZSA-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
Zollernia paraensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Phenol ester
Tricarboxylic acid or derivatives
Phenylketone
Phenoxy compound
Aryl ketone
Aryl alkyl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alpha-acyloxy ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	2.94	ChemAxon
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	100.67 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162927261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate (NP0203858)

MOL for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

3D MOL for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

3D SDF for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

3D-SDF for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

PDB for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

3D PDB for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

SMILES for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

INCHI for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

Structure for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)

3D Structure for NP0203858 ((2s)-1-[4-(acetyloxy)-2-hydroxyphenyl]-3-[4-(acetyloxy)phenyl]-1-oxopropan-2-yl acetate)