NP-MRD: Showing NP-Card for (2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one (NP0224068)

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Record Information

Version

2.0

Created at

2022-09-06 02:19:58 UTC

Updated at

2022-09-06 02:19:58 UTC

NP-MRD ID

NP0224068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

Description

(2S)-2-(2H-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. (2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one is found in Drimia indica. Based on a literature review very few articles have been published on (2S)-2-(2H-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062204202D          

 47 52  0  0  1  0            999 V2000
   10.4236    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7092    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1381    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2815    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7105    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4249    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2815    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2815    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8526    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1381    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7092    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2802    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  8 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 37 47  1  0  0  0  0
 29 47  1  0  0  0  0
M  END


  Mrv1652309062204202D          

 47 52  0  0  1  0            999 V2000
   10.4236    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7092    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1381    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2815    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7105    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4249    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9960    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2815    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2815    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8526    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1381    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7092    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2802    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  8 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 37 47  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2O[C@@H](CC(=O)C2=C1OC)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O17/c1-39-27-17(7-16-20(28(27)40-2)12(32)6-14(44-16)11-3-4-13-15(5-11)43-10-42-13)45-30-26(38)24(36)22(34)19(47-30)9-41-29-25(37)23(35)21(33)18(8-31)46-29/h3-5,7,14,18-19,21-26,29-31,33-38H,6,8-10H2,1-2H3/t14-,18+,19+,21+,22+,23-,24-,25+,26+,29+,30+/m0/s1

> <INCHI_KEY>
OFDQNMIAAIPYCU-PEFZTMPWSA-N

> <FORMULA>
C30H36O17

> <MOLECULAR_WEIGHT>
668.601

> <EXACT_MASS>
668.195249699

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.27609804605709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2H-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
-1.9387741089999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.419060119113254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.901294205107972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
241.74999999999994

> <JCHEM_REFRACTIVITY>
150.57899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2H-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      19.457   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.124   9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.790   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.456   9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.456  10.780   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.790  11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.124  10.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      19.457  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.791  10.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.125  11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.458  10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      24.792  11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      26.126  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.460  11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.793  10.780   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      26.126   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      27.460   8.470   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      24.792   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.792   6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.458   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.125   8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.457  13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.791  13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.124  13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.124  15.400   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.790  13.090   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.456  13.860   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.123   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.123   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.456   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.790   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.124   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.457   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.456   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.790   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.123   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.789   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.323   4.326   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.418   3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.323   1.834   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.789   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30    3   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   37   29                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₇

Average Mass

668.6010 Da

Monoisotopic Mass

668.19525 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2O[C@@H](CC(=O)C2=C1OC)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C30H36O17/c1-39-27-17(7-16-20(28(27)40-2)12(32)6-14(44-16)11-3-4-13-15(5-11)43-10-42-13)45-30-26(38)24(36)22(34)19(47-30)9-41-29-25(37)23(35)21(33)18(8-31)46-29/h3-5,7,14,18-19,21-26,29-31,33-38H,6,8-10H2,1-2H3/t14-,18+,19+,21+,22+,23-,24-,25+,26+,29+,30+/m0/s1

InChI Key

OFDQNMIAAIPYCU-PEFZTMPWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Drimia indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavanone
Flavan
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Oxane
Benzenoid
Ketone
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Polyol
Oxacycle
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	-1.9	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	241.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.58 m³·mol⁻¹	ChemAxon
Polarizability	65.28 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

163061217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one (NP0224068)

MOL for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D MOL for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D SDF for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D-SDF for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

PDB for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D PDB for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

SMILES for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

INCHI for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

Structure for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D Structure for NP0224068 ((2s)-2-(2h-1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)