NP-MRD: Showing NP-Card for {5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0249183)

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Record Information

Version

2.0

Created at

2022-09-07 11:40:24 UTC

Updated at

2022-09-07 11:40:24 UTC

NP-MRD ID

NP0249183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

{5-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. {5-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515412D          

 55 60  0  0  0  0            999 V2000
   -7.0413   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -1.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601   -2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8788   -3.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -4.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -6.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -5.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -4.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -2.5519    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724   -0.4125    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   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 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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   -3.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3000   -3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137   -2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8812   -2.1260    0.0000 O   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 29 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 41 49  1  0  0  0  0
 16 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
   11.1489    6.4319    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    6.7109    1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0408    5.7341    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2114    0.8911    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    0.4021    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -0.9232    1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.9647    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.8632    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    0.0800   -0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3929    0.6474   -1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492   -1.3626   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -2.0284   -0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -1.2868    0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9212   -1.8415   -0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -2.7255    0.5338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8256   -4.0970    0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0028   -4.4040    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -5.2210    0.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5551   -6.3449    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -4.8134    1.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6598   -4.7711    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -5.9918    2.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -3.6926    0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7621   -1.5192    0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -1.7463   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9819   -2.2506   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507   -3.3691   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8296   -1.1501   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271    0.0517   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2978    1.2425   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8536    2.4372   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7105    3.5609   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0059    3.4550   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8774    4.5784   -0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4683    2.2917   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7785    2.2328   -1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2928    1.0549   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6044    1.1810   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1717    0.1575   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103   -0.8369   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -0.7409   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1182   -1.7382   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -1.5735    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.5039    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.4990    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -4.0595   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -4.9864    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -5.4519   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2383    8.1673    0.7224 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
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  6  7  2  0
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M  END


  Mrv1533004251515412D          

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  1  2  1  0  0  0  0
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 50 51  1  0  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2(O)COC(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C(OC)=C4)OC(CO)C(O)C3O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O18/c1-48-25-9-17(3-6-20(25)39)4-8-29(43)50-15-37(47)16-51-36(34(37)46)55-33-32(45)31(44)28(14-38)54-35(33)52-19-11-22(41)30-23(42)13-24(53-27(30)12-19)18-5-7-21(40)26(10-18)49-2/h3-13,28,31-36,38-41,44-47H,14-16H2,1-2H3

> <INCHI_KEY>
RATKAOGGXJTNHL-UHFFFAOYSA-N

> <FORMULA>
C37H38O18

> <MOLECULAR_WEIGHT>
770.693

> <EXACT_MASS>
770.205814384

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
77.55169326771812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.5771048453333325

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.120869887839687

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3073473360408325

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
186.20349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -13.144  -1.811   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.898  -2.716   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.059  -4.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.813  -5.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.974  -6.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.728  -7.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.889  -9.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.643 -10.026   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.804 -11.558   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -7.236  -9.400   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.075  -7.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.668  -7.242   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.192  -8.706   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.438  -5.908   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.408  -4.764   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.162  -6.922   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.018  -7.952   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.381  -7.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.627  -6.405   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.466  -4.874   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -14.712  -3.969   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   50                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39   29                                                       
CONECT   41   37   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   41                                                       
CONECT   50   16   12   51                                                  
CONECT   51   50                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
{5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₃₈O₁₈

Average Mass

770.6930 Da

Monoisotopic Mass

770.20581 Da

IUPAC Name

{5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

{5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2(O)COC(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C(OC)=C4)OC(CO)C(O)C3O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C37H38O18/c1-48-25-9-17(3-6-20(25)39)4-8-29(43)50-15-37(47)16-51-36(34(37)46)55-33-32(45)31(44)28(14-38)54-35(33)52-19-11-22(41)30-23(42)13-24(53-27(30)12-19)18-5-7-21(40)26(10-18)49-2/h3-13,28,31-36,38-41,44-47H,14-16H2,1-2H3

InChI Key

RATKAOGGXJTNHL-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 alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Dihydroindole
Indole or derivatives
Indole
Coumaran
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Substituted pyrrole
Aryl halide
Aryl chloride
Heteroaromatic compound
Pyrrole
Oxazole
Azole
Carboxamide group
Secondary carboxylic acid amide
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organohalogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.91	ALOGPS
logP	1.58	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	186.2 m³·mol⁻¹	ChemAxon
Polarizability	77.55 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

75033341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0249183)

MOL for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0249183 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)