6,8-Di-C-beta-D-arabinopyranosylapigenin
PubChem CID: 183905
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| Compound Synonyms | 6,8-Di-C-beta-D-arabinopyranosylapigenin, 6,8-Di-C-beta-D-arabinopyranosyl apigenin, 107911-03-5, 4H-1-Benzopyran-4-one, 6,8-di-beta-D-arabinopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 38.0 |
| Description | 6,8-di-c-beta-d-arabinopyranosylapigenin is a member of the class of compounds known as flavonoid 8-c-glycosides. Flavonoid 8-c-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 6,8-di-c-beta-d-arabinopyranosylapigenin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6,8-di-c-beta-d-arabinopyranosylapigenin can be found in tea, which makes 6,8-di-c-beta-d-arabinopyranosylapigenin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C25H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDVNKZYMYPZDAI-DSSHJQBISA-N |
| Fcsp3 | 0.4 |
| Logs | -3.187 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.313 |
| Synonyms | 6,8-Di-C-beta-D-arabinopyranosyl apigenin, Beta-methylmelibiose, 6,8-Di-C-b-D-arabinopyranosylapigenin, 6,8-Di-C-β-D-arabinopyranosylapigenin |
| Compound Name | 6,8-Di-C-beta-D-arabinopyranosylapigenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -1.4339929473684223 |
| Inchi | InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12-,17-,18-,21+,22+,24+,25+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid 8-C-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all