1,5-Anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-1-benzopyran-6-yl)hexitol
PubChem CID: 5087647
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| Compound Synonyms | 1,5-Anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-1-benzopyran-6-yl)hexitol, DTXSID20869030 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of Eugenia caryophyllata (clove) Biflorin is an o-naphthoquinone isolated from Capraria biflora L. (Scrophulariaceae, a perennial shrub widely distributed in several countries of tropical America). Biflorin has cytotoxic and antioxidant potential, strongly inhibiting the growth of five tested tumor cell lines, especially the skin, breast and colon cancer cells with IC50 of 0.40, 0.43 and 0.88 micro/ml for B16, MCF-7 and HCT-8, respectively, while the antioxidant activity was assayed against autoxidation of oleic acid in a water/alcohol system. (PMID: 16042338). Biflorin is found in herbs and spices and cloves. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C16H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTZWWMZDVUKEDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.692 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -0.187 |
| Synonyms | 6-b-D-Glucopyranosyl-5,7-dihydroxy-2-methyl-4H-1-benzopyran-4-one, 9CI, 6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromone |
| Compound Name | 1,5-Anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-1-benzopyran-6-yl)hexitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 354.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2620282000000003 |
| Inchi | InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3 |
| Smiles | CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pancratium Biflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all