NP-MRD: Showing NP-Card for 1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0319692)

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Record Information

Version

2.0

Created at

2022-09-11 20:51:34 UTC

Updated at

2022-09-11 20:51:34 UTC

NP-MRD ID

NP0319692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

1-(3,4-Dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Hypericum sampsonii. 1-(3,4-Dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501352D          

 26 27  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 O   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    0.0000   -2.4750    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
   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   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 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   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
  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  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.8969   -2.4574   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -1.3604    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.3441    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -0.5360   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    0.4222   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.6592    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    2.5823    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    2.2561   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.1324    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    1.0237   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4408    0.7035   -1.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    0.1401   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -1.2464    0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.2918    0.4190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0335   -2.8923    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -2.0146    2.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -1.9477   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6338   -3.0512   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -0.7095   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -0.6602    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088    0.5256    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526    1.7032    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5238    2.9079    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126    1.6687   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    2.8703   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    0.4741   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.5825    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -1.4931   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    1.9680    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    3.5573    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    4.0301    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6667   -0.1559   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -0.8238   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -3.1348   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -3.2909    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -3.7779    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521   -1.1298    2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.8945   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -3.2594   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -1.5425    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    0.5543    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    3.7376    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    2.9990   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    0.5164   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 12  5  1  0
 26 19  1  0
 16 37  1  0
 15 35  1  0
 15 36  1  0
 14 34  1  6
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 17 38  1  6
 18 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv1533004201501352D          

 26 27  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 O   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    0.0000   -2.4750    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
   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   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 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   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
  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  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O8/c19-9-16(18(25)11-3-5-13(21)15(23)8-11)26-17(24)6-2-10-1-4-12(20)14(22)7-10/h1-8,16,18-23,25H,9H2

> <INCHI_KEY>
NRVUZQPQUPWBKS-UHFFFAOYSA-N

> <FORMULA>
C18H18O8

> <MOLECULAR_WEIGHT>
362.334

> <EXACT_MASS>
362.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.996809139264734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.7648555959999999

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509514690432

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907803906957453

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9923746764346193

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
92.29020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    3   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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Synonyms

Value	Source
1-(3,4-Dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₈H₁₈O₈

Average Mass

362.3340 Da

Monoisotopic Mass

362.10017 Da

IUPAC Name

1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H18O8/c19-9-16(18(25)11-3-5-13(21)15(23)8-11)26-17(24)6-2-10-1-4-12(20)14(22)7-10/h1-8,16,18-23,25H,9H2

InChI Key

NRVUZQPQUPWBKS-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
Hypericum sampsonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic alcohol
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	0.93	ALOGPS
logP	1.76	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.29 m³·mol⁻¹	ChemAxon
Polarizability	36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

72834586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0319692)

MOL for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0319692 (1-(3,4-dihydroxyphenyl)-1,3-dihydroxypropan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)