NP-MRD: Showing NP-Card for {3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0299901)

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Record Information

Version

2.0

Created at

2022-09-10 11:59:53 UTC

Updated at

2022-09-10 11:59:53 UTC

NP-MRD ID

NP0299901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. {3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Glycosmis pentaphylla. {3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-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


  Mrv1533004171521392D          

 58 63  0  0  0  0            999 V2000
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724   -0.4125    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -5.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -4.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -4.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -6.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -7.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -8.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -8.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -9.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -7.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -7.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782   -3.9425    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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    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
    1.4289   -2.4750    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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 20 21  1  0  0  0  0
 21 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 27 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 44  1  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
 46 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 17 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
 15 56  1  0  0  0  0
 56 57  1  0  0  0  0
 12 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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   -9.7911    1.9875    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7802    1.3772    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387    1.5108   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9539    0.5173    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942   -0.8588    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737   -1.6409    0.3425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940   -1.2690    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -2.1245    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -1.7324    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -2.6776    0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5475   -1.8392    1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7274   -4.4156    0.6750 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.1062   -1.2691    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382   -3.1909    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9583   -1.9364    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.1312    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.6244   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0038   -0.9780   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -2.0581   -1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9212   -3.6563    2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109    0.3309   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    1.8466   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5372    2.2223    1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51 96  1  0
M  END


  Mrv1533004171521392D          

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    4.1910   -8.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -8.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0869   -7.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9782   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 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
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 27 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 44  1  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
 46 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 17 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
 15 56  1  0  0  0  0
 56 57  1  0  0  0  0
 12 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0299901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C=C1OC)C1=COC2=CC(OC3OC(COC4OCC(O)(COC(=O)C=CC5=CC=C(O)C=C5)C4O)C(O)C(O)C3O)=C(OC)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O19/c1-49-23-11-20(22(41)12-24(23)50-2)21-14-53-25-13-26(34(51-3)35(52-4)29(25)30(21)43)57-37-33(46)32(45)31(44)27(58-37)15-54-38-36(47)39(48,17-56-38)16-55-28(42)10-7-18-5-8-19(40)9-6-18/h5-14,27,31-33,36-38,40-41,44-48H,15-17H2,1-4H3

> <INCHI_KEY>
SLCQCZUULPPJKX-UHFFFAOYSA-N

> <FORMULA>
C39H42O19

> <MOLECULAR_WEIGHT>
814.746

> <EXACT_MASS>
814.232029132

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
81.5610867770167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.2855108916666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.55369603354089

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.88122431083959

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686014751317

> <JCHEM_POLAR_SURFACE_AREA>
268.04999999999995

> <JCHEM_REFRACTIVITY>
195.91799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   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      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.249  -7.835   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.773  -9.300   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.233  -9.300   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.394 -10.831   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.727  -9.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.696  -8.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.190  -8.796   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.159  -7.651   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.714 -10.260   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.745 -11.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.269 -12.869   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.299 -14.014   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.823 -15.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.317 -15.799   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.841 -17.263   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.286 -14.654   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.762 -13.190   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.757  -7.835   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.293  -7.359   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   57                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   56                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   50                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   48                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   42                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   27   24   43                                                  
CONECT   43   42                                                            
CONECT   44   21   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   19   49                                                  
CONECT   49   48                                                            
CONECT   50   17   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   15   57                                                  
CONECT   57   56   12   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₉H₄₂O₁₉

Average Mass

814.7460 Da

Monoisotopic Mass

814.23203 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=C1OC)C1=COC2=CC(OC3OC(COC4OCC(O)(COC(=O)C=CC5=CC=C(O)C=C5)C4O)C(O)C(O)C3O)=C(OC)C(OC)=C2C1=O

InChI Identifier

InChI=1S/C39H42O19/c1-49-23-11-20(22(41)12-24(23)50-2)21-14-53-25-13-26(34(51-3)35(52-4)29(25)30(21)43)57-37-33(46)32(45)31(44)27(58-37)15-54-38-36(47)39(48,17-56-38)16-55-28(42)10-7-18-5-8-19(40)9-6-18/h5-14,27,31-33,36-38,40-41,44-48H,15-17H2,1-4H3

InChI Key

SLCQCZUULPPJKX-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
Glycosmis pentaphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
3p-methoxyisoflavone
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
Chromone
O-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Benzopyran
Methoxyphenol
1-benzopyran
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Acetal
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
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	1.95	ALOGPS
logP	1.29	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.05 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.92 m³·mol⁻¹	ChemAxon
Polarizability	81.56 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0299901)

MOL for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0299901 ({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]oxolan-3-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)