[(2R,3S,4S,5R,6S)-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 15071010
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | PGXKNQZGYHXZPC-GIVUPWJYSA-N |
| Fcsp3 | 0.3043478260869565 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.990299685714287 |
| Inchi | InChI=1S/C23H22O12/c1-9(24)32-8-16-18(28)20(30)21(31)23(35-16)34-14-5-3-11-17(27)15(33-22(11)19(14)29)7-10-2-4-12(25)13(26)6-10/h2-7,16,18,20-21,23,25-26,28-31H,8H2,1H3/b15-7-/t16-,18-,20+,21-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)/C(=C/C4=CC(=C(C=C4)O)O)/O3)O)O)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C23H22O12 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Napellus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Bisulcatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharoides Lasiopus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ballota Limbata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bidens Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Bothriocline Ripensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Brachyglottis Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Calea Lantanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Coronilla Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Drosera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Drummondita Hassellii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Dysosma Pleianthum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Elaeodendron Alluaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Flindersia Xanthoxyla (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Galium Mollugo (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Gardenia Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Gomesa Radicans (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Grindelia Scorzonerifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Lepidium Graminifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Lonchocarpus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Senegalia Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Vicia Amoena (Plant) Rel Props:Source_db:cmaup_ingredients