NP-MRD: Showing NP-Card for moghanin a (NP0268636)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 13:49:33 UTC

Updated at

2022-09-08 13:49:33 UTC

NP-MRD ID

NP0268636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

moghanin a

Description

Moghanin A belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. moghanin a is found in Flemingia macrophylla. Based on a literature review very few articles have been published on Moghanin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215492D          

 36 39  0  0  1  0            999 V2000
   -1.4289    2.4750    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
   -0.7145    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
    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 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
    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
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -1.6500    0.0000 C   0  0  0  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
    0.7145   -1.2375    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   -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
   -2.1434   -0.4125    0.0000 O   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
   -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
  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
  6  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 29  2  0  0  0  0
 29 30  1  0  0  0  0
  5 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
    5.5586    3.3416   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3438    2.2086   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    0.9608   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.7504   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.4947   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -0.5968    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.4936   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.5539    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    1.7254   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    1.7970    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    3.0010   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.7147    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.7339    0.5833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2844   -0.4609    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.3797   -1.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6163   -1.7415   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -2.7677   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    0.6500   -1.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2976    0.1399   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259    1.5497    0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7281    2.6594   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    1.9485    0.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4151    2.9686    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -0.4985    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.5630    0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -0.5589    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.7056    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   -2.7676    0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -1.7388    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -2.9193    0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -1.5033   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751   -1.3528   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -2.4338   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693   -3.7189    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175   -0.1114   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    0.0875   -0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    3.1940   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    4.1821   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9044    3.6186   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    1.6114   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    2.6135   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    3.7958   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    0.6830    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -0.2402   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2002   -1.7754   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2987   -1.9800   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -3.1469   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    1.3209   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7570    0.0551   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0985    0.9248    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8066    3.0915    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    2.3041   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    2.5146    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -2.4616    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -3.7805    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -2.4821    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413   -4.4513   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -3.8189    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   -4.0570   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6978   -0.6866   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
  5  6  1  0
  6 29  2  0
 29 30  1  0
 29 27  1  0
 27 28  2  0
 27 26  1  0
 26 24  2  0
 24 25  1  0
 24 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 35  3  1  0
  7  6  1  0
  8 26  1  0
 22 13  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
 31 56  1  0
 34 57  1  0
 34 58  1  0
 34 59  1  0
 36 60  1  0
 30 55  1  0
 25 54  1  0
 13 43  1  1
 15 44  1  6
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  6
 19 49  1  0
 20 50  1  1
 21 51  1  0
 22 52  1  6
 23 53  1  0
 11 42  1  0
  9 41  1  0
M  END


  Mrv1652309082215492D          

 36 39  0  0  1  0            999 V2000
   -1.4289    2.4750    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
   -0.7145    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
    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 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
    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
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -1.6500    0.0000 C   0  0  0  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
    0.7145   -1.2375    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   -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
   -2.1434   -0.4125    0.0000 O   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
   -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
  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
  6  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 29  2  0  0  0  0
 29 30  1  0  0  0  0
  5 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O)C(=O)C2=C(O)C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O13/c1-33-10-3-7(4-11(34-2)15(10)26)22-20(31)18(29)14-9(35-22)5-8(25)13(17(14)28)23-21(32)19(30)16(27)12(6-24)36-23/h3-5,12,16,19,21,23-28,30-32H,6H2,1-2H3/t12?,16-,19+,21?,23+/m1/s1

> <INCHI_KEY>
MYNFZWCOUVQEMY-NDDUARIKSA-N

> <FORMULA>
C23H24O13

> <MOLECULAR_WEIGHT>
508.432

> <EXACT_MASS>
508.121690833

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.62795884310777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <JCHEM_LOGP>
-0.6127986506666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.495326863043907

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9456677905252375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926269438838

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
120.92599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
moghanin A

> <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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   3.850   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       0.000   1.540   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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    8   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    6   30                                                  
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32    3   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₃

Average Mass

508.4320 Da

Monoisotopic Mass

508.12169 Da

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

Traditional Name

moghanin A

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(O)C(=O)C2=C(O)C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C(O)C=C2O1

InChI Identifier

InChI=1S/C23H24O13/c1-33-10-3-7(4-11(34-2)15(10)26)22-20(31)18(29)14-9(35-22)5-8(25)13(17(14)28)23-21(32)19(30)16(27)12(6-24)36-23/h3-5,12,16,19,21,23-28,30-32H,6H2,1-2H3/t12?,16-,19+,21?,23+/m1/s1

InChI Key

MYNFZWCOUVQEMY-NDDUARIKSA-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
Flemingia macrophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3p-methoxyflavonoid-skeleton
3-hydroxyflavone
7-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
Chromone
C-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Pyranone
Oxane
Monosaccharide
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112483 )

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	-0.61	ChemAxon
pKa (Strongest Acidic)	5.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.93 m³·mol⁻¹	ChemAxon
Polarizability	49.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00014022

Chemspider ID

24845170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44259487

PDB ID

Not Available

ChEBI ID

187593

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for moghanin a (NP0268636)

MOL for NP0268636 (moghanin a)

3D MOL for NP0268636 (moghanin a)

3D SDF for NP0268636 (moghanin a)

3D-SDF for NP0268636 (moghanin a)

PDB for NP0268636 (moghanin a)

3D PDB for NP0268636 (moghanin a)

SMILES for NP0268636 (moghanin a)

INCHI for NP0268636 (moghanin a)

Structure for NP0268636 (moghanin a)

3D Structure for NP0268636 (moghanin a)