Fabiatrin
PubChem CID: 10994544
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| Compound Synonyms | Fabiatrin, 18309-73-4, 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one, DTXSID501016106, 6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-2-one, DTXCID601474250, HY-N2285, AKOS040760397, FS-7126, DA-53101, CS-0019613, 6-Methoxy-7-(6-O-, A-D-xylopyranosyl-, A-D-glucopyranosyloxy)-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C21H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHBJPGDMGKOLJC-OJHUANBKSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.954 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.734 |
| Compound Name | Fabiatrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 486.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.12598825882353082 |
| Inchi | InChI=1S/C21H26O13/c1-29-11-4-8-2-3-14(23)32-10(8)5-12(11)33-21-19(28)17(26)16(25)13(34-21)7-31-20-18(27)15(24)9(22)6-30-20/h2-5,9,13,15-22,24-28H,6-7H2,1H3/t9-,13-,15+,16-,17+,18-,19-,20+,21-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Maesa Chisia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Physochlaina Physaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Podocarpus Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Scopolia Carniolica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients