(S)-Columbianetin
PubChem CID: 150888
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| Compound Synonyms | Columbianetin, 1147-29-1, (+-)-columbianetin, Dihydrooroselol, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one, (S)-Columbianetin, 8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one, CHEBI:59948, 8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one, 52842-47-4, SCHEMBL50251, CHEMBL155115, DTXSID60921469, HMS3352J21, HY-N5003, AKOS027324052, 2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, CS-0032059, NS00097407, Q27126979, 8-(1-hydroxy-1-methyl-ethyl)-8,9-dihydrofuro[2,3-h]chromen-2-one, 8-(1-Hydroxy-1-methyl-ethyl)-8,9-dihydro-furo[2,3-h]chromen-2-one, 8-(2-Hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRAQEMCYCSSHJG-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.805 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.678 |
| Compound Name | (S)-Columbianetin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8505355111111108 |
| Inchi | InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients