NP-MRD: Showing NP-Card for (1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate (NP0180419)

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Record Information

Version

2.0

Created at

2022-09-03 18:46:30 UTC

Updated at

2022-09-03 18:46:30 UTC

NP-MRD ID

NP0180419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate

Description

(1S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. (1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate is found in Uvaria welwitschii. Based on a literature review very few articles have been published on (1S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220462D          

 26 27  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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   -2.0625    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   -0.8250    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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  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
    2.8579   -2.4750    0.0000 C   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
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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  2  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
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 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  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.7170    2.0475    2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    1.3199    1.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    0.3981    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    0.1399    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -0.7792    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -1.0172    0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -0.3828    1.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -1.4436   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -2.3851   -1.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941   -1.9029   -2.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.1853   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -1.9073   -2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.2625   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -0.0937   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.8738    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    0.8930   -0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2358    1.8129    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    2.9662    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    3.8627    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403    3.2097   -1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -0.4482   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -1.1706   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -2.4232   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285   -2.9692   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976   -2.2469    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -0.9953    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    2.9595    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    2.4277    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    1.4678    3.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.6901    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -0.2612    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -0.9282    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.6477    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.8619   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -1.9291   -3.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -2.5226   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.8101   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601    0.1602   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -1.0977   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.5668    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    1.9260    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    1.2581   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6018    3.4684    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104    3.9256    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    4.8851    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850   -0.7768   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -3.0217   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -3.9657   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -2.6665    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.4518    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13  3  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  6
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv1652309032220462D          

 26 27  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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   -2.0625    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   -0.8250    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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  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
    2.8579   -2.4750    0.0000 C   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
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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  2  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
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 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  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(OC)C(O)=C1CC[C@H](OC(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-13(21)26-16(14-8-6-5-7-9-14)11-10-15-17(23-2)12-18(24-3)20(25-4)19(15)22/h5-9,12,16,22H,10-11H2,1-4H3/t16-/m0/s1

> <INCHI_KEY>
AZPRWDLAWWUGLG-INIZCTEOSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.406

> <EXACT_MASS>
360.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.331049415458885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate

> <JCHEM_LOGP>
3.3879123976666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.777443741508382

> <JCHEM_PKA_STRONGEST_BASIC>
-4.420987224527889

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
97.03470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
(1S)-3-(2-Hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetic acid	Generator

Chemical Formula

C₂₀H₂₄O₆

Average Mass

360.4060 Da

Monoisotopic Mass

360.15729 Da

IUPAC Name

(1S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate

Traditional Name

(1S)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(OC)C(O)=C1CC[C@H](OC(C)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H24O6/c1-13(21)26-16(14-8-6-5-7-9-14)11-10-15-17(23-2)12-18(24-3)20(25-4)19(15)22/h5-9,12,16,22H,10-11H2,1-4H3/t16-/m0/s1

InChI Key

AZPRWDLAWWUGLG-INIZCTEOSA-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
Uvaria welwitschii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Benzyloxycarbonyl
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	3.39	ChemAxon
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.03 m³·mol⁻¹	ChemAxon
Polarizability	38.33 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

163048194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate (NP0180419)

MOL for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

3D MOL for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

3D SDF for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

3D-SDF for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

PDB for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

3D PDB for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

SMILES for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

INCHI for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

Structure for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)

3D Structure for NP0180419 ((1s)-3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropyl acetate)