alpha-Sinensal
PubChem CID: 5281534
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| Compound Synonyms | ALPHA-SINENSAL, 17909-77-2, (E,E,E)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al, Sinensal, alpha-, .alpha.-Sinensal, 4955-32-2, (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal, 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (2E,6E,9E)-, 5SEZ02PE9O, 2,6,10-TRIMETHYL-2,6,9,11-DODECATETRAENAL, EINECS 241-854-6, DTXSID90884997, (2E,6E,9E)-2,6,10-Trimethyl-2,6,9,11-dodecatetraenal, 2,6,9,11-Dodecatetraenal, 2,6,10-trimethyl-, (E,E,E)-, sinensal (alpha-), UNII-5SEZ02PE9O, SCHEMBL713640, CHEBI:10332, DTXCID00912033, NS00013286, C09729, Q27108620, 2,6,10-Trimethyl-(E,E,E)-2,6,9,11-Dodecatetraenal, (2E,6E,9E)-2,6,10-trimethyl-dodeca-2,6,9,11-tetraenal, 2,6,10-Trimethyl-(2E,6E,9E)-2,6,9,11-Dodecatetraenal |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C=C/C=C/C/C=C/CC/C=C/C=O))C)))))C)))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFSTYGCNVAVZBK-JQGMZEBDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.97 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.113 |
| Synonyms | a-Sinensal, Α-sinensal, (2E,6E,9E)-2,6,10-Trimethyl-2,6,9,11-dodecatetraenal, (e,e,e)-2,6,10-Trimethyldodeca-2,6,9,11-tetraen-1-al, 2,6,10-Trimethyl-(2E,6E,9E)-2,6,9,11-dodecatetraenal, 2,6,10-Trimethyl-(e,e,e)-2,6,9,11-dodecatetraenal, 2,6,10-Trimethyl-2,6,9,11-dodecatetraenal, alpha-Sinensal, alpha-sinensal, α-sinensal, α-sinensals |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C(C)C=O, C=C/C(C)=C/C |
| Compound Name | alpha-Sinensal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7242079999999995 |
| Inchi | InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+ |
| Smiles | C/C(=C\C/C=C(\C)/C=C)/CC/C=C(\C)/C=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bassia Butyracea (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1362998 - 12. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701030 - 16. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(200003/04)15:2<91::aid-ffj872>3.0.co;2-x - 18. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
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FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699320 - 22. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9701014 - 27. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1341344 - 28. Outgoing r'ship
FOUND_INto/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
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FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Tanacetum Dolichophyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712281 - 53. Outgoing r'ship
FOUND_INto/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all