Leucoside
PubChem CID: 44566720
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| Compound Synonyms | Leucoside, 27661-51-4, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, Leucoside (Standard), Kaemoferol 5-Xyl(1,2)Glc, CHEMBL446574, HY-N2186R, CHEBI:189496, HY-N2186, Leucoside, >=90% (LC/MS-UV), AKOS032946051, DA-74968, FL145248, MS-30413, CS-0019494, 3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O15 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXAXTTGJEMODPY-CJNLAGEVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.951 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.247 |
| Synonyms | kaempferol-3-sambubioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Leucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 580.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.45614948780488 |
| Inchi | InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aesculus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Albertisia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Tournefortiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Asteracantha Longifolia (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Astragalus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aulacomnium Androgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cordia Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cosmos Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dahlstedtia Araripensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Daphne Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Delphinium Fangshanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Derris Uliginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Erythrina Sacleuxii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ficus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ficus Sarmentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Gardneria Insularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Harungana Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 22. Outgoing r'ship
FOUND_INto/from Lafoensia Glyptocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lonchocarpus Orotinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Osteophloeum Platyspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Scilla Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Sesamoides Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Taraxacum Bicorne (Plant) Rel Props:Source_db:npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Valeriana Fedtschenkoi (Plant) Rel Props:Source_db:npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Vasconcellea Cundinamarcensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all