NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0257200)

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Record Information

Version

2.0

Created at

2022-09-07 22:15:28 UTC

Updated at

2022-09-07 22:15:29 UTC

NP-MRD ID

NP0257200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

CHEMBL518888 belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Thus, CHEMBL518888 is considered to be a flavonoid. [(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Hintonia latiflora. Based on a literature review very few articles have been published on CHEMBL518888.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309082200152D          

 36 39  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -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
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  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
   -2.8579    0.8250    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    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
    2.8579   -1.6500    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
    1.4289   -1.6500    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  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
  5 21  2  0  0  0  0
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 34 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  2  0  0  0  0
  3 36  1  0  0  0  0
M  END

     RDKit          3D

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    2.5070   -1.0343    1.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5901   -1.5784    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -2.4422   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -3.0234   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -3.9421   -2.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372   -2.7563   -1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -2.0500    2.1853 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4323   -3.1785    1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.4395    2.9636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1926   -2.4833    3.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -1.0728    1.8483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4461   -0.6747    2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    2.3197   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    1.5775   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.2569   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6171   -2.0907   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.2839   -2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -3.5651   -2.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7150   -1.4370   -4.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    0.0483   -2.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0995    2.0945   -2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4607    3.7866   -3.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    4.0148   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    3.5728   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443    4.3577    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    6.5267    3.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    6.6024    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    5.8959    3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    2.3963    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.7606    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.2744    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -0.7579   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -2.1404    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -4.0182   -2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -4.9627   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -3.6898   -3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -2.3926    2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -3.7273    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.5784    3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -3.3769    3.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -1.9487    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.3155    3.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0304   -0.6562   -4.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36  3  1  0
 19  7  1  0
 22 21  1  0
 30 23  1  0
  1 37  1  0
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 31 59  1  0
 24 54  1  0
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 27 56  1  0
 29 57  1  0
 30 58  1  0
 36 60  1  0
M  END

  Mrv1652309082200152D          

 36 39  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -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
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  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
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    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
    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
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  1  0  0  0  0
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 23 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 21 35  1  0  0  0  0
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  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C2C(OC(=O)C=C2C2=CC=C(O)C(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1

> <INCHI_KEY>
IHKNBCYHNGYRCB-VLZGJKPMSA-N

> <FORMULA>
C24H24O12

> <MOLECULAR_WEIGHT>
504.444

> <EXACT_MASS>
504.126776213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.88853879349139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxo-2H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
0.32124827933333355

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.021497038453447

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.06250806528635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028194739643

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
128.80309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22   35                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   22   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   21   36                                                  
CONECT   36   35    3                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄O₁₂

Average Mass

504.4440 Da

Monoisotopic Mass

504.12678 Da

IUPAC Name

[(2R,3R,4S,5R,6S)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxo-2H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5R,6S)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C2C(OC(=O)C=C2C2=CC=C(O)C(O)=C2)=C1

InChI Identifier

InChI=1S/C24H24O12/c1-10(25)33-9-18-21(29)22(30)23(31)24(36-18)35-17-7-12(32-2)6-16-20(17)13(8-19(28)34-16)11-3-4-14(26)15(27)5-11/h3-8,18,21-24,26-27,29-31H,9H2,1-2H3/t18-,21+,22+,23-,24-/m1/s1

InChI Key

IHKNBCYHNGYRCB-VLZGJKPMSA-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
Hintonia latiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-5-o-glycoside
4-phenylcoumarin
Neoflavonoid skeleton
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Catechol
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Lactone
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
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	0.32	ChemAxon
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.8 m³·mol⁻¹	ChemAxon
Polarizability	47.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

23327392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559794

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-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0257200)

MOL for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0257200 ([(2r,3r,4s,5r,6s)-6-{[4-(3,4-dihydroxyphenyl)-7-methoxy-2-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)