NP-MRD: Showing NP-Card for 3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one (NP0254871)

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Record Information

Version

2.0

Created at

2022-09-07 19:09:44 UTC

Updated at

2022-09-07 19:09:44 UTC

NP-MRD ID

NP0254871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

Description

3-(4-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyloxy)-4',5-dihydroxy-7-(alpha-L-rhamnopyranosyloxy)flavone 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. 3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one is found in Cinnamomum osmophloeum and Sinocrassula indica. 3-(4-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyloxy)-4',5-dihydroxy-7-(alpha-L-rhamnopyranosyloxy)flavone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272006302D          

 52 57  0  0  1  0            999 V2000
   11.2781   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -5.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -5.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1261   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1261   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5555   -1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -5.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1261   -5.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1261   -6.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4113   -6.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7076   -6.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7076   -5.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -6.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -5.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -6.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4114   -7.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1261   -8.1480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1261   -8.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8409   -9.3850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5555   -8.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.8409   -7.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2702   -7.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409  -10.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4114   -9.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2702   -9.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9850   -8.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081   -1.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2781   -4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -2.7942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9928   -4.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7069   -4.4432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4208   -4.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -3.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  6 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
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 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
 31 30  1  6  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 34 40  1  1  0  0  0
 37 41  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
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 52 42  1  6  0  0  0
 47 43  1  1  0  0  0
 48 44  1  1  0  0  0
 49 46  1  6  0  0  0
 50 45  1  1  0  0  0
  4 42  1  0  0  0  0
M  END

     RDKit          3D

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 11 13  1  0
 13 14  2  0
 20 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
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 24 22  1  0
 30 18  1  0
 36  4  1  0
 14  8  1  0
 15 16  1  0
 51 42  1  0
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 20 64  1  1
 17 63  1  0
 32 76  1  0
 30 75  1  0
  4 57  1  1
  2 56  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
 40 81  1  1
 42 82  1  1
 44 83  1  1
 45 84  1  0
 45 85  1  0
 46 86  1  0
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 49 89  1  1
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 38 79  1  6
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  9 58  1  0
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 14 62  1  0
 28 73  1  6
 29 74  1  0
 26 71  1  6
 27 72  1  0
 24 69  1  1
 25 70  1  0
M  END


  Mrv1652309272006302D          

 52 57  0  0  1  0            999 V2000
   11.2781   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2781   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076   -4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -5.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -5.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1261   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1261   -3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5555   -1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4113   -5.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1261   -5.6795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1261   -6.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4113   -6.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7076   -6.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7076   -5.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -6.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -5.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409   -6.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4114   -7.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1261   -8.1480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1261   -8.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8409   -9.3850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5555   -8.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5555   -8.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8409   -7.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2702   -7.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8409  -10.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4114   -9.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2702   -9.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9850   -8.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081   -1.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081   -5.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -4.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -2.7942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9928   -3.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9928   -4.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7069   -4.4432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4208   -4.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -3.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  6 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 22 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 33 38  1  6  0  0  0
 32 39  1  1  0  0  0
 34 40  1  1  0  0  0
 37 41  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 42  1  6  0  0  0
 47 43  1  1  0  0  0
 48 44  1  1  0  0  0
 49 46  1  6  0  0  0
 50 45  1  1  0  0  0
  4 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)31(46-10)48-14-7-15(36)18-16(8-14)49-29(12-3-5-13(35)6-4-12)30(21(18)39)52-32-27(45)24(42)28(11(2)47-32)51-33-26(44)23(41)20(38)17(9-34)50-33/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+,22+,23-,24-,25+,26+,27+,28-,31-,32-,33-/m0/s1

> <INCHI_KEY>
MULLCNRKULYEGF-ORYHHTMSSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.35098811682084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.7863537799999984

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556720581591652

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083348023779069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
168.76490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      21.052  -7.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.052  -5.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.719  -5.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.384  -5.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.384  -7.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.719  -8.293   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.387  -8.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.721  -7.523   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.721  -5.984   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.387  -5.214   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.034  -5.214   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.387  -9.832   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.719  -9.832   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.034  -3.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.369  -2.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.703  -3.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.703  -5.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.369  -5.984   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.037  -2.904   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      25.034  -8.293   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.034  -9.832   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.369 -10.602   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.369 -12.131   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.034 -12.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.721 -12.131   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.721 -10.602   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      22.387 -12.900   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.703  -9.832   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      27.703 -12.900   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.035 -14.440   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      26.369 -15.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.369 -16.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.703 -17.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.037 -16.749   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.037 -15.210   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      27.703 -14.440   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      30.371 -14.440   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      27.703 -19.058   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      25.035 -17.519   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      30.371 -17.519   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      31.705 -15.210   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.050  -5.214   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.388  -3.674   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.719  -5.214   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.388  -9.832   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.719  -8.293   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.386  -5.216   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.053  -5.986   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.053  -7.525   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.386  -8.294   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.719  -7.525   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.719  -5.986   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1   13                                                  
CONECT    7    1    8   12                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    2                                                       
CONECT   11    9   14   18                                                  
CONECT   12    7                                                            
CONECT   13    6                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   41                                                       
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   34                                                            
CONECT   41   37                                                            
CONECT   42   52    4                                                       
CONECT   43   47                                                            
CONECT   44   48                                                            
CONECT   45   50                                                            
CONECT   46   49                                                            
CONECT   47   48   52   43                                                  
CONECT   48   47   49   44                                                  
CONECT   49   48   50   46                                                  
CONECT   50   49   51   45                                                  
CONECT   51   50   52                                                       
CONECT   52   47   51   42                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
3-(4-O-b-D-Glucopyranosyl-a-L-rhamnopyranosyloxy)-4',5-dihydroxy-7-(a-L-rhamnopyranosyloxy)flavone	Generator
3-(4-O-Β-D-glucopyranosyl-α-L-rhamnopyranosyloxy)-4',5-dihydroxy-7-(α-L-rhamnopyranosyloxy)flavone	Generator
Kaempferol 3-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranoside 7-O-alpha-L-rhamnopyranoside	PhytoBank
Kaempferol 3-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranoside 7-O-α-L-rhamnopyranoside	PhytoBank
Kaempferol-3-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside	PhytoBank
Kaempferol-3-O-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranoside-7-O-α-L-rhamnopyranoside	PhytoBank
Kaempferol 3-O-alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucopyranoside 7-O-alpha-L-rhamnopyranoside	PhytoBank
Kaempferol-3-O-alpha-L-rhamnopyranosyl-(1→4)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside	PhytoBank

Chemical Formula

C₃₃H₄₀O₁₉

Average Mass

740.6640 Da

Monoisotopic Mass

740.21638 Da

IUPAC Name

3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@@H](C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)31(46-10)48-14-7-15(36)18-16(8-14)49-29(12-3-5-13(35)6-4-12)30(21(18)39)52-32-27(45)24(42)28(11(2)47-32)51-33-26(44)23(41)20(38)17(9-34)50-33/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+,22+,23-,24-,25+,26+,27+,28-,31-,32-,33-/m0/s1

InChI Key

MULLCNRKULYEGF-ORYHHTMSSA-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
Cinnamomum osmophloeum	LOTUS Database	35616633
Sinocrassula 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-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
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	-0.22	ALOGPS
logP	-1.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	71.35 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

102312101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one (NP0254871)

MOL for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

PDB for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

SMILES for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

INCHI for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

Structure for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0254871 (3-{[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one)