NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0282953)

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Record Information

Version

2.0

Created at

2022-09-09 09:59:50 UTC

Updated at

2022-09-09 09:59:50 UTC

NP-MRD ID

NP0282953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate 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. [(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Clinopodium grandiflorum. Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211592D          

 56 61  0  0  1  0            999 V2000
   -2.8579   -2.4750    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
    0.0000   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  1  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
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  1  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
    2.8579   -1.6500    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 O   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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 38 50  1  0  0  0  0
 50 51  1  6  0  0  0
 15 52  1  0  0  0  0
 52 53  2  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
  7 54  1  0  0  0  0
  6 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
    8.6807   -0.8317    4.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474   -0.4644    3.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -0.1970    2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    0.1592    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    0.4206    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    0.3295    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    0.5937   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.9859   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    1.2271   -2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    1.5896   -4.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    1.0582   -2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.2922   -3.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    1.6904   -4.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    1.1245   -3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    0.7236   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.5912   -1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.1890   -0.3641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -1.2143   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -1.8372    0.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5288   -3.3106    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -3.8325   -0.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -5.2188   -0.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0117   -6.9619   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3399   -9.1295   -1.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -7.1793   -1.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5869   -7.9330   -0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9785    3.9350   -0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    5.0936   -0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3217    4.9329    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    6.1557    1.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    7.2770    1.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    8.5192    2.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    7.2493    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    5.9416   -0.1689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4445    6.4862    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904    5.0954   -0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1931    0.4462   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9062    1.1127   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4805    1.3172   -3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4535   -3.5939    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4782   -5.5472    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -7.5109   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -5.9178   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852   -7.2952    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -7.5448   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -7.9220    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -9.7245   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8508    0.1561    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3683    2.5813   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2568    4.5633    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092211592D          

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 41 42  1  0  0  0  0
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 43 45  2  0  0  0  0
 40 46  1  0  0  0  0
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 46 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 38 50  1  0  0  0  0
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 15 52  1  0  0  0  0
 52 53  2  0  0  0  0
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 53 54  1  0  0  0  0
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  6 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O20/c1-13-25(40)28(43)31(46)34(51-13)50-12-23-27(42)30(45)33(56-35-32(47)29(44)26(41)22(54-35)11-49-14(2)37)36(55-23)52-17-8-18(38)24-19(39)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-36,38,40-47H,11-12H2,1-3H3/t13-,22+,23+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+/m0/s1

> <INCHI_KEY>
MADAEFDWNZQTDX-FJAXGDRISA-N

> <FORMULA>
C36H44O20

> <MOLECULAR_WEIGHT>
796.728

> <EXACT_MASS>
796.242593817

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
76.95674070345191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
-1.4691208179999982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.875406615661902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.314197369466003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489828479765603

> <JCHEM_POLAR_SURFACE_AREA>
299.28

> <JCHEM_REFRACTIVITY>
181.97500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   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  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   55                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   53                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   17   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   38   51                                                  
CONECT   51   50                                                            
CONECT   52   15   53                                                       
CONECT   53   52   11   54                                                  
CONECT   54   53    7                                                       
CONECT   55    6   56                                                       
CONECT   56   55    3                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₆H₄₄O₂₀

Average Mass

796.7280 Da

Monoisotopic Mass

796.24259 Da

IUPAC Name

Traditional Name

[(2R,3R,4S,5R,6S)-6-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]3O)C=C2O1

InChI Identifier

InChI=1S/C36H44O20/c1-13-25(40)28(43)31(46)34(51-13)50-12-23-27(42)30(45)33(56-35-32(47)29(44)26(41)22(54-35)11-49-14(2)37)36(55-23)52-17-8-18(38)24-19(39)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-36,38,40-47H,11-12H2,1-3H3/t13-,22+,23+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+/m0/s1

InChI Key

MADAEFDWNZQTDX-FJAXGDRISA-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
Clinopodium grandiflorum	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

Oligosaccharide
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	-1.5	ChemAxon
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	299.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181.98 m³·mol⁻¹	ChemAxon
Polarizability	76.96 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

163042014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0282953)

MOL for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0282953 ([(2r,3r,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)