myricetin-3-O-beta-D-xylopyranoside
PubChem CID: 23900088
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| Compound Synonyms | Myricetin-3-Xyloside, myricetin-3-O-beta-D-xylopyranoside, 102849-44-5, SCHEMBL181107, MEGxp0_000912, CHEBI:69458, DTXSID901346703, Q27137795, 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-xylopyranoside, 5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBEOEJNITMVWLK-CFSKSFDZSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.162 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.05 |
| Compound Name | myricetin-3-O-beta-D-xylopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 450.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4828824000000007 |
| Inchi | InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alyxia Reinwardtii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Linifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cneoridium Dumosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Limonium Gmelinii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Machilus Macrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serratula Inermis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:cmaup_ingredients