[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate
PubChem CID: 162944469
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C27H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZJFDPWKIXOQLU-YGYABACQSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -4.859 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.834 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.50642876585366 |
| Inchi | InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20-,21+,23-,25+,26+,27+/m0/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@H](O3)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Bothriocline Ripensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Brachyglottis Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Calea Lantanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Coronilla Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Drummondita Hassellii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Dysosma Pleianthum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Elaeodendron Alluaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ephedra Distachya (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Flindersia Xanthoxyla (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Galium Mollugo (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Gardenia Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Gomesa Radicans (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Grindelia Scorzonerifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Lepidium Graminifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Lonchocarpus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Senegalia Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Vicia Amoena (Plant) Rel Props:Source_db:cmaup_ingredients