(2S,3R,4S,5R)-2-[(2R)-3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy]oxane-3,4,5-triol
PubChem CID: 162930638
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2R)-3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C18H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWQQMQRFNZHYAU-MYWGYQQTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.94 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.231 |
| Compound Name | (2S,3R,4S,5R)-2-[(2R)-3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.103705044444445 |
| Inchi | InChI=1S/C18H28O9/c1-24-15-7-11(3-2-6-19)4-5-14(15)27-12(8-20)9-25-18-17(23)16(22)13(21)10-26-18/h4-5,7,12-13,16-23H,2-3,6,8-10H2,1H3/t12-,13-,16+,17-,18-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CCCO)O[C@H](CO)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients