(2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone
PubChem CID: 10336604
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| Compound Synonyms | (2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone, SCHEMBL22498762, LMPK12140597, (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one, 610770-50-8 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MBVOWARNXXLUSL-AWEZNQCLSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.842 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.482 |
| Compound Name | (2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7233840000000007 |
| Inchi | InChI=1S/C18H16O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1 |
| Smiles | COC1=CC2=C(C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)C(=C1)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeschynanthus Parvifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Betula Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bignonia Unguiscati (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Boronia Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Coronilla Hyrcana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cyperus Capitatus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Delphinium Tricorne (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ephedra Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Eria Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Erica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Haemanthus Albiflos (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Hordeum Bulbosum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Iris Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Isolona Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Litsea Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Lobelia Langeana (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Magnolia Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Peltophorum Dubium (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Salvia Miniata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Tamarix Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Vernonia Aurea (Plant) Rel Props:Source_db:cmaup_ingredients