NP-MRD: Showing NP-Card for 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) (NP0335736)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 02:59:04 UTC

Updated at

2024-09-11 02:59:04 UTC

NP-MRD ID

NP0335736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)

Description

7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) 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. Based on a literature review very few articles have been published on 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305312D          

 49 54  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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   -1.6500    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
   -4.2868    0.0000    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    4.6057    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
   -5.0013   -0.4125    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
    3.5724    2.0625    0.0000 C   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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 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
   -5.7158    0.0000    0.0000 O   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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   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
    5.1728    4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    3.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26  9  1  0  0  0  0
 27 23  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  2  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 13  1  0  0  0  0
 36 17  1  0  0  0  0
 37 26  2  0  0  0  0
 38 28  2  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41  1  1  0  0  0  0
 41 20  1  0  0  0  0
 42  2  1  0  0  0  0
 42 31  1  0  0  0  0
 43  3  1  0  0  0  0
 43 32  1  0  0  0  0
 44 14  1  0  0  0  0
 44 23  1  0  0  0  0
 45 15  1  0  0  0  0
 45 21  1  0  0  0  0
 46 15  1  0  0  0  0
 46 22  1  0  0  0  0
 47 24  1  0  0  0  0
 47 34  1  0  0  0  0
 48 25  1  0  0  0  0
 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 33  1  0  0  0  0
M  END


  Mrv2104 05262305312D          

 49 54  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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   -1.6500    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
   -4.2868    0.0000    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    4.6057    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
   -5.0013   -0.4125    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
    3.5724    2.0625    0.0000 C   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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 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
   -5.7158    0.0000    0.0000 O   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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   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
    5.1728    4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    3.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  2  0  0  0  0
 23 12  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26  9  1  0  0  0  0
 27 23  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 24  2  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 13  1  0  0  0  0
 36 17  1  0  0  0  0
 37 26  2  0  0  0  0
 38 28  2  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41  1  1  0  0  0  0
 41 20  1  0  0  0  0
 42  2  1  0  0  0  0
 42 31  1  0  0  0  0
 43  3  1  0  0  0  0
 43 32  1  0  0  0  0
 44 14  1  0  0  0  0
 44 23  1  0  0  0  0
 45 15  1  0  0  0  0
 45 21  1  0  0  0  0
 46 15  1  0  0  0  0
 46 22  1  0  0  0  0
 47 24  1  0  0  0  0
 47 34  1  0  0  0  0
 48 25  1  0  0  0  0
 48 34  1  0  0  0  0
 49 26  1  0  0  0  0
 49 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6-

> <INCHI_KEY>
MRZUIFKFQDDCQC-TWGQIWQCNA-N

> <FORMULA>
C34H32O15

> <MOLECULAR_WEIGHT>
680.615

> <EXACT_MASS>
680.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
68.419960300562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
2.646480006666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695089229493705

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398348274609779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093002711879

> <JCHEM_POLAR_SURFACE_AREA>
198.12999999999994

> <JCHEM_REFRACTIVITY>
166.57060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.187   8.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.656   8.436   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.814   7.190   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   41                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4    7   16                                                       
CONECT    5    8   16                                                       
CONECT    6    9   16                                                       
CONECT    7    4   17                                                       
CONECT    8    5   17                                                       
CONECT    9    6   26                                                       
CONECT   10   18   21                                                       
CONECT   11   20   22                                                       
CONECT   12   23   24                                                       
CONECT   13   25   35                                                       
CONECT   14   19   44                                                       
CONECT   15   45   46                                                       
CONECT   16    4    5    6                                                  
CONECT   17    7    8   36                                                  
CONECT   18   10   19   20                                                  
CONECT   19   14   18   28                                                  
CONECT   20   11   18   41                                                  
CONECT   21   10   22   45                                                  
CONECT   22   11   21   46                                                  
CONECT   23   12   27   44                                                  
CONECT   24   12   31   47                                                  
CONECT   25   13   29   48                                                  
CONECT   26    9   37   49                                                  
CONECT   27   23   28   32                                                  
CONECT   28   19   27   38                                                  
CONECT   29   25   30   39                                                  
CONECT   30   29   33   40                                                  
CONECT   31   24   32   42                                                  
CONECT   32   27   31   43                                                  
CONECT   33   30   34   49                                                  
CONECT   34   33   47   48                                                  
CONECT   35   13                                                            
CONECT   36   17                                                            
CONECT   37   26                                                            
CONECT   38   28                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41    1   20                                                       
CONECT   42    2   31                                                       
CONECT   43    3   32                                                       
CONECT   44   14   23                                                       
CONECT   45   15   21                                                       
CONECT   46   15   22                                                       
CONECT   47   24   34                                                       
CONECT   48   25   34                                                       
CONECT   49   26   33                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂O₁₅

Average Mass

680.6150 Da

Monoisotopic Mass

680.17412 Da

IUPAC Name

2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

InChI Identifier

InChI=1/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6-

InChI Key

MRZUIFKFQDDCQC-TWGQIWQCNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Isoflavone
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Hexose monosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Styrene
Anisole
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Primary alcohol
Alcohol
Organic oxide
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	2.65	ChemAxon
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.57 m³·mol⁻¹	ChemAxon
Polarizability	68.42 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

Not Available

Showing NP-Card for 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) (NP0335736)

MOL for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D MOL for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D SDF for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D-SDF for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

PDB for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D PDB for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

SMILES for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

INCHI for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

Structure for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))

3D Structure for NP0335736 (7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside))