Echinacin
PubChem CID: 6439941
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| Compound Synonyms | Echinacin, 105815-90-5, J64J7O64HY, Acbglu, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, Apigenin-7-O-(6''-O-4-coumaroyl)-beta-glucopyranoside, UNII-J64J7O64HY, ECHINACIN (GLYCOSIDE), CHEMBL3597472, DTXSID001021352, APIGENIN 7-O-(6''-O-P-COUMAROYLGLUCOSIDE), Q27281248, 2-PROPENOIC ACID, 3-(4-HYDROXYPHENYL)-, 6'-ESTER WITH 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE, (E)-, 4H-1-BENZOPYRAN-4-ONE, 5-HYDROXY-2-(4-HYDROXYPHENYL)-7-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-, 4H-1-BENZOPYRAN-4-ONE, 5-HYDROXY-2-(4-HYDROXYPHENYL)-7-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-((6-O-(3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-beta-D-glucopyranosyl)oxy)-, (E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=COC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPQRDUGBKUNFJW-ZZSHFKPLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -4.418 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.561 |
| Synonyms | echinacin, terniflorin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Echinacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.433080247619047 |
| Inchi | InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3+/t24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Afrocarpus Gracilior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Agave Xylonacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ainsliaea Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Anthemis Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Antiphiona Pinnatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Blepharis Scindica (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Boronia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cephalaria Ambrosioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Clutia Richardiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Colchicum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Conospermum Teretifolium (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cytisus Ratisbonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dasiphora Fruticosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 20. Outgoing r'ship
FOUND_INto/from Dicoma Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Dipodium Punctatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Echinops Echinatus (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138; ISBN:9788185042145 - 23. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300 - 24. Outgoing r'ship
FOUND_INto/from Enicosanthum Cupulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Epidendrum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Galeopsis Tetrahit (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Luculia Pinceana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Maackia Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Pityrogramma Ebenea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Pseudocyclosorus Subochthodes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Psittacanthus Cucullaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Relbunium Atherodes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Salix Alba (Plant) Rel Props:Reference:ISBN:9788185042084 - 40. Outgoing r'ship
FOUND_INto/from Strychnos Camptoneura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Turnera Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Vellozia Nivea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all