(2S,3R,4S,5R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
PubChem CID: 44559506
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL470250, SCHEMBL23005368 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXSZQJXZPKFHBU-PRWVUHPISA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -2.556 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.146 |
| Compound Name | (2S,3R,4S,5R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.027482861538462 |
| Inchi | InChI=1S/C19H20O7/c20-13-5-3-11(4-6-13)1-2-12-7-14(21)9-15(8-12)26-19-18(24)17(23)16(22)10-25-19/h1-9,16-24H,10H2/b2-1+/t16-,17+,18-,19+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2)O)/C=C/C3=CC=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Swertia Leduci (Plant) Rel Props:Source_db:npass_chem_all