NP-MRD: Showing NP-Card for 7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one (NP0221799)

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Record Information

Version

2.0

Created at

2022-09-05 23:27:45 UTC

Updated at

2022-09-05 23:27:45 UTC

NP-MRD ID

NP0221799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one

Description

7-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 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. 7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one is found in Fallopia multiflora. 7-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231520502D          

 45 50  0  0  0  0            999 V2000
    8.3536   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    4.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    6.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    6.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    7.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  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
 13 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  9 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv1533004231520502D          

 45 50  0  0  0  0            999 V2000
    8.3536   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    4.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    6.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    6.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    7.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  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
 13 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  9 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C1OCOC1=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-37-13-5-3-12(4-6-13)22-25(19(32)17-14(43-22)7-15-23(24(17)38-2)42-11-41-15)45-27-21(34)20(33)18(31)16(44-27)8-39-28-26(35)29(36,9-30)10-40-28/h3-7,16,18,20-21,26-28,30-31,33-36H,8-11H2,1-2H3

> <INCHI_KEY>
NYWHOVQPVOXJBL-UHFFFAOYSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.559

> <EXACT_MASS>
636.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.50276811797093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.5491821330000004

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31153027267263

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70164106376794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999995

> <JCHEM_REFRACTIVITY>
146.7154

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2H-[1,3]dioxolo[4,5-g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      15.593  -0.237   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.260  -1.007   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.926  -0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.592  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.925   6.693   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.517   8.376   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.487   9.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.257  10.855   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.850  11.481   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.732  12.319   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.702  13.464   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.763  10.534   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.907  11.565   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.259  10.543   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.926   9.003   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   36                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   24                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   20   17   25                                                  
CONECT   25   24                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   12   31                                                  
CONECT   31   30                                                            
CONECT   32   10   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35    9                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   34   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₆

Average Mass

636.5590 Da

Monoisotopic Mass

636.16903 Da

IUPAC Name

7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2H-[1,3]dioxolo[4,5-g]chromen-8-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C1OCOC1=C2OC

InChI Identifier

InChI=1S/C29H32O16/c1-37-13-5-3-12(4-6-13)22-25(19(32)17-14(43-22)7-15-23(24(17)38-2)42-11-41-15)45-27-21(34)20(33)18(31)16(44-27)8-39-28-26(35)29(36,9-30)10-40-28/h3-7,16,18,20-21,26-28,30-31,33-36H,8-11H2,1-2H3

InChI Key

NYWHOVQPVOXJBL-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
Fallopia multiflora	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
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
Flavone
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Benzodioxole
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Vinylogous ester
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
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	0.31	ALOGPS
logP	-1.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.72 m³·mol⁻¹	ChemAxon
Polarizability	61.5 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 7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one (NP0221799)

MOL for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

3D MOL for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

3D SDF for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

3D-SDF for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

PDB for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

3D PDB for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

SMILES for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

INCHI for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

Structure for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)

3D Structure for NP0221799 (7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-methoxy-6-(4-methoxyphenyl)-2h-[1,3]dioxolo[4,5-g]chromen-8-one)