Acetosellin
PubChem CID: 10883740
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| Compound Synonyms | Acetosellin, (4S,9S)-15-[(1E,3E,5E)-hepta-1,3,5-trienyl]-13-hydroxy-4-(hydroxymethyl)-9-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12,14-tetraene-8,11-dione, 428821-01-6, (4S,9S)-15-((1E,3E,5E)-hepta-1,3,5-trienyl)-13-hydroxy-4-(hydroxymethyl)-9-methyl-5,10-dioxatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),2(7),12,14-tetraene-8,11-dione, CHEBI:205315, DTXSID101043808 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,9S)-15-[(1E,3E,5E)-hepta-1,3,5-trienyl]-13-hydroxy-4-(hydroxymethyl)-9-methyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12,14-tetraene-8,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORBXWZSWCVYENA-FKWVPTGZSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.085 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.365 |
| Compound Name | Acetosellin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.020426048275863 |
| Inchi | InChI=1S/C23H22O6/c1-3-4-5-6-7-8-13-9-17(25)19-20-18(13)15-10-14(11-24)28-12-16(15)21(26)23(20,2)29-22(19)27/h3-9,14,24-25H,10-12H2,1-2H3/b4-3+,6-5+,8-7+/t14-,23-/m0/s1 |
| Smiles | C/C=C/C=C/C=C/C1=CC(=C2C3=C1C4=C(CO[C@@H](C4)CO)C(=O)[C@]3(OC2=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Pseudohuiliense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asteriscus Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cacalia Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Centrosema Pascuorum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ceratozamia Fuscoviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Codium Decorticatum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Critonia Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Erigeron Crispus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Eupatorium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Flemingia Congesta (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Haplophyllum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Marrubium Supinum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Metalasia Bolusii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Orthosphenia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Oxyanthus Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Quercus Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Relhania Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Senecio Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Senecio Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Solanum Elaeagnifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Stevia Mercedensis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Strychnos Tabascana (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Styrax Perkinsiae (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Verbesina Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients