8-[2,6-dimethoxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]phenyl]-7-hydroxychromen-2-one
PubChem CID: 162895270
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[2,6-dimethoxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]phenyl]-7-hydroxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLCRLPWALDAQJW-YJYMSZOUSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.509 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.778 |
| Compound Name | 8-[2,6-dimethoxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]phenyl]-7-hydroxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8211635428571433 |
| Inchi | InChI=1S/C20H20O8/c1-26-14-7-11(19(25)13(23)9-21)8-15(27-2)18(14)17-12(22)5-3-10-4-6-16(24)28-20(10)17/h3-8,13,19,21-23,25H,9H2,1-2H3/t13-,19+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1C2=C(C=CC3=C2OC(=O)C=C3)O)OC)[C@@H]([C@@H](CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Zahlbruckneri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coussarea Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hydrocotyle Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hymenocallis Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Pleurocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonchocarpus Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nierembergia Hippomanica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ophioglossum Petiolatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Oyedaea Verbesinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Solanum Berthaultii (Plant) Rel Props:Source_db:cmaup_ingredients