Urachromone A
PubChem CID: 25243498
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| Compound Synonyms | Urachromone A, 5-hydroxy-2-propan-2-yl-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-2-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, CHEMBL2164955, 7-(beta-d-glucopyranosyloxy)-5-hydroxy-2-(1-methylethyl)-4h-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C18H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSCRSMIEYROIGW-SOVHRIKKSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.935 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.724 |
| Compound Name | Urachromone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1766370740740744 |
| Inchi | InChI=1S/C18H22O9/c1-7(2)11-5-10(21)14-9(20)3-8(4-12(14)26-11)25-18-17(24)16(23)15(22)13(6-19)27-18/h3-5,7,13,15-20,22-24H,6H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC(C)C1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all