NP-MRD: Showing NP-Card for {5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0157260)

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Record Information

Version

2.0

Created at

2022-09-02 14:36:16 UTC

Updated at

2022-09-02 14:36:16 UTC

NP-MRD ID

NP0157260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{5-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. {5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Astragalus complanatus. {5-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510472D          

 53 58  0  0  0  0            999 V2000
    0.0000   -2.4750    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
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    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    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
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    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4540    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8749    1.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8130    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    0.0950    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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  3 14  1  0  0  0  0
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 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 23 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 45 51  1  0  0  0  0
 37 52  1  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

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 15 62  1  0
 16 63  1  0
 17 64  1  1
 18 65  1  0
 19 66  1  1
 20 67  1  0
 21 68  1  1
 23 69  1  1
 25 70  1  0
 25 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 32 75  1  0
 33 76  1  0
 35 77  1  0
 36 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  1
 42 83  1  0
 53 89  1  0
 45 84  1  0
 46 85  1  0
 48 86  1  0
 49 87  1  0
 50 88  1  0
M  END


  Mrv1533004251510472D          

 53 58  0  0  0  0            999 V2000
    0.0000   -2.4750    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2880    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330    0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -1.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540    0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5159    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0679    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8749    1.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8130    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0060    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    0.0950    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
  5  6  1  0  0  0  0
  5  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 37 52  1  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)C=CC4=CC=C(O)C=C4)C3O)=C(OC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3

> <INCHI_KEY>
UWRVNAYXPMAZQA-UHFFFAOYSA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.667

> <EXACT_MASS>
740.195249699

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.04766281594989

> <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-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.7584504180000002

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.502350493660726

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.130781943363257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925967653885

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
179.99570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   2.310   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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.164   3.842   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.670   4.162   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.440   2.828   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.686   3.733   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.471   1.684   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.995   0.219   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.025  -0.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.550  -2.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.532  -0.605   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.008   0.859   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.514   1.180   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.990   2.644   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.496   2.964   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.527   1.820   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      24.033   2.140   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.051   0.355   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.545   0.035   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.410   1.684   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.730   0.177   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13    3                                                       
CONECT   15   11   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   10   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   52                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   37   34   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₃₆O₁₇

Average Mass

740.6670 Da

Monoisotopic Mass

740.19525 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)C=CC4=CC=C(O)C=C4)C3O)=C(OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H36O17/c1-47-21-12-22(40)26-23(13-21)50-30(18-5-9-20(39)10-6-18)31(28(26)43)52-34-32(29(44)27(42)24(14-37)51-34)53-35-33(45)36(46,16-49-35)15-48-25(41)11-4-17-2-7-19(38)8-3-17/h2-13,24,27,29,32-35,37-40,42,44-46H,14-16H2,1H3

InChI Key

UWRVNAYXPMAZQA-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
Astragalus complanatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
Styrene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Pyranone
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
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	1.99	ALOGPS
logP	1.76	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	180 m³·mol⁻¹	ChemAxon
Polarizability	73.05 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

74978360

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-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0157260)

MOL for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0157260 ({5-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)