NP-MRD: Showing NP-Card for 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one (NP0253647)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 17:34:54 UTC

Updated at

2022-09-07 17:34:54 UTC

NP-MRD ID

NP0253647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one

Description

8-Hydroxyluteolin 7-xyloside 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. Thus, 8-hydroxyluteolin 7-xyloside is considered to be a flavonoid. 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one is found in Juniperus communis and Libocedrus bidwillii. Based on a literature review very few articles have been published on 8-hydroxyluteolin 7-xyloside.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309072219342D          

 31 34  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    5.7158   -1.6500    0.0000 C   0  0  2  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
    5.0013   -1.2375    0.0000 C   0  0  1  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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  2 31  1  0  0  0  0
 14 31  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.9655   -4.0181    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -2.7740    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -2.1822    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -0.8213   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -0.1842    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.9038    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -0.2629    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1102    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375    1.7936    0.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    1.8315   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436    3.2294   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.1879   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -0.0918   -0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.5909   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    0.2908   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    1.6511   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -0.1666   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    0.7595   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    0.4693   -0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1767    0.9569   -1.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    0.3515   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498    0.8225   -0.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5056    0.0352   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861    0.6007    0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4514    1.1928    1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958    1.1913    0.6709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6426    1.0824    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.5157   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.4317   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -3.7605   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -1.9568   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -2.8459    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -1.9653    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   -0.8222    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3869    1.2486    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    3.7961   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.7559   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    2.2896   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -0.6034   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    0.5849   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.7457   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511    1.8840   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -0.8929   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -0.4868    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    2.1715    1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.2485    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181    1.9493    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.9425   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -4.5201    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 19 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 15 17  1  0
 12  5  1  0
 14 31  1  0
 23 43  1  0
 22 42  1  6
 21 40  1  0
 21 41  1  0
 19 39  1  1
 28 48  1  0
 30 49  1  0
  3 32  1  0
 16 38  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 26 46  1  6
 27 47  1  0
 24 44  1  1
 25 45  1  0
M  END

  Mrv1652309072219342D          

 31 34  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    5.7158   -1.6500    0.0000 C   0  0  2  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
    5.0013   -1.2375    0.0000 C   0  0  1  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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  2 31  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CO[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-2-1-7(3-9(8)22)13-4-10(23)15-11(24)5-14(17(27)19(15)30-13)31-20-18(28)16(26)12(25)6-29-20/h1-5,12,16,18,20-22,24-28H,6H2/t12-,16+,18-,20+/m1/s1

> <INCHI_KEY>
JZTWSAIHBOFVRO-MINVPOHDSA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.353

> <EXACT_MASS>
434.0849114

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.275803496184295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
0.4618253389999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.740623823447203

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.77979770549989

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52659852402938

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
103.05760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    4   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    2   14                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₁

Average Mass

434.3530 Da

Monoisotopic Mass

434.08491 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1CO[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O11/c21-8-2-1-7(3-9(8)22)13-4-10(23)15-11(24)5-14(17(27)19(15)30-13)31-20-18(28)16(26)12(25)6-29-20/h1-5,12,16,18,20-22,24-28H,6H2/t12-,16+,18-,20+/m1/s1

InChI Key

JZTWSAIHBOFVRO-MINVPOHDSA-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
Juniperus communis	LOTUS Database	35616633
Libocedrus bidwillii	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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
8-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Acetal
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00004417

Chemspider ID

10208956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589942

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one (NP0253647)

MOL for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

PDB for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

SMILES for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

INCHI for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

Structure for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0253647 (2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)