7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxychromen-2-one
PubChem CID: 163042574
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFWWPDXSQPDJRH-CGEWXTDFSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.819 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.159 |
| Compound Name | 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxychromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 324.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0578061304347826 |
| Inchi | InChI=1S/C15H16O8/c1-20-14-8(4-2-7-3-5-10(17)23-13(7)14)21-15-12(19)11(18)9(6-16)22-15/h2-5,9,11-12,15-16,18-19H,6H2,1H3/t9-,11-,12-,15+/m1/s1 |
| Smiles | COC1=C(C=CC2=C1OC(=O)C=C2)O[C@@H]3[C@@H]([C@@H]([C@H](O3)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