(S)-Rutaretin
PubChem CID: 11108126
Connections displayed (default: 10).
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| Compound Synonyms | (S)-Rutaretin, (+)-Rutaretin, (-)-Racemol, (-)-Rutaretin, Racemol, (+/-)-Rutaretin, CHEBI:174445, AKOS040762288, 9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one, 9-hydroxy-7-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one, InChI=1/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Description | Isolated from seeds of Apium graveolens and Ruta graveolens (rue). (S)-Rutaretin is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVFQELHSZVFPDZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.693 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.16 |
| Synonyms | 2,3-Dihydro-9-hydroxy-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, Campesenitin, Leptophyllin, Qianhucoumarin G, Racemol |
| Compound Name | (S)-Rutaretin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.707591884210526 |
| Inchi | InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients