NP-MRD: Showing NP-Card for 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one (NP0219981)

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Record Information

Version

2.0

Created at

2022-09-05 21:09:58 UTC

Updated at

2022-09-05 21:09:58 UTC

NP-MRD ID

NP0219981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Isoscutellarein 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, isoscutellarein 7-xyloside is considered to be a flavonoid. 5,8-dihydroxy-2-(4-hydroxyphenyl)-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 Isoscutellarein 7-xyloside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223092D          

 30 33  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
    0.0000    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  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 16 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  2 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.9350    3.7970    1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    2.6751    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    2.1770    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    0.9505    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.3891   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -0.8714   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832   -1.4046   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4519   -0.7429   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6892   -1.3200   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3416    0.5012   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    1.0476    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    0.2669   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.6726    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -0.1611   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -1.3964   -0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    0.1960   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.6855   -0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -0.4955   -0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9725   -0.6588   -1.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -0.2495   -1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647   -0.8493   -0.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7662    0.1955    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -1.8257    0.2240 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6963   -3.1496   -0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -1.6459    0.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7380   -1.4265    1.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058    1.4185    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.2946    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    3.4789    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.9145    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    2.7883    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -1.4074   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3728   -2.3957   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1923   -1.9089   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2306    1.0518    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    2.0321    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -2.0312   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.4509    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500   -0.4846   -2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.8742   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031   -1.3897   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886    0.7881   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -1.7925    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708   -3.2307   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -2.5406    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.8358    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    1.7451    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    4.1945    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  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  2  0
 18 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 21  1  0
 14 16  1  0
 11  5  1  0
 13 30  1  0
 22 42  1  0
 21 41  1  6
 20 39  1  0
 20 40  1  0
 18 38  1  1
 27 47  1  0
 29 48  1  0
  3 31  1  0
 15 37  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 25 45  1  6
 26 46  1  0
 23 43  1  1
 24 44  1  0
M  END


  Mrv1652309052223092D          

 30 33  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
    0.0000    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  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 16 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  2 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219981

> <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=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-11(23)6-14(17(26)19(15)29-13)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2/t12-,16+,18-,20+/m1/s1

> <INCHI_KEY>
LRTHDKCJFOCZMF-MINVPOHDSA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.354

> <EXACT_MASS>
418.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.343219007370074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.7653906606666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.75787985918919

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7821965468517496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52659852402938

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
101.07670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   16   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    2   13                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₀

Average Mass

418.3540 Da

Monoisotopic Mass

418.09000 Da

IUPAC Name

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

Traditional Name

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

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=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-11(23)6-14(17(26)19(15)29-13)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2/t12-,16+,18-,20+/m1/s1

InChI Key

LRTHDKCJFOCZMF-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
8-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	0.77	ChemAxon
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.08 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00004244

Chemspider ID

10208955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one (NP0219981)

MOL for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

PDB for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

SMILES for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

INCHI for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

Structure for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0219981 (5,8-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one)