(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
PubChem CID: 9799599
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C17H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJVXKWHHAMZTBY-CZZVJJMOSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -1.01 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.5 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0321632307692312 |
| Inchi | InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3-/t12-,13-,14+,15-,17+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C\CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenopeltis Colliguaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bituminaria Bituminosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Centaurea Seridis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrozophora Obliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Coleus Garckeanus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Dalbergia Stipulacea (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Elaeagnus Commutata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Eucalyptus Flocktoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Flindersia Brayleyana (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Fraxinus Stylosa (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Fraxinus Szaboana (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Ilex Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Jungermannia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Kummerowia Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Mascarenhasia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Meconopsis Napaulensis (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Merremia Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Millettia Conraui (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Palafoxia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Pedicularis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Perityle Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Phoebe Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Quercus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Rheum Webbianum (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Salvia Coulteri (Plant) Rel Props:Source_db:cmaup_ingredients - 43. Outgoing r'ship
FOUND_INto/from Satureja Cuneifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 44. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 45. Outgoing r'ship
FOUND_INto/from Senecio Flavus (Plant) Rel Props:Source_db:cmaup_ingredients - 46. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 47. Outgoing r'ship
FOUND_INto/from Solanum Sisymbriifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 48. Outgoing r'ship
FOUND_INto/from Thymbra Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 49. Outgoing r'ship
FOUND_INto/from Turraeanthus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 50. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients - 51. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients