Robinin
PubChem CID: 5281693
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| Compound Synonyms | Robinin, 301-19-9, Kaempferol-3-O-gal-rham-7-O-rham, EINECS 206-113-3, NSC 9222, UNII-75RT1VGM60, 75RT1VGM60, ROBININ [MI], Kaempferol-3-O-robinoside-7-O-rhamnoside, CHEBI:8878, 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, kaempherol-3-O-robinoside-7-O-rhamnoside, 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one, NSC-9222, 4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GALACTOPYRANOSYL)OXY)-7-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-, 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside, KAEMPFEROL 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->6)-.BETA.-D-GALACTOPYRANOSYL 7-O-.ALPHA.-L-RHAMNOPYRANOSIDE, DTXSID50417725, 5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-2-yl)oxy-chromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside, 81992-85-0, Robinin (Standard), SpecPlus_000819, DivK1c_006915, SCHEMBL241939, MEGxp0_001943, HY-N1346R, KBio1_001859, DTXCID80368574, DTXSID401031393, GLXC-14189, Robinin, >=90.0% (HPLC), HY-N1346, AKOS032948817, OR34983, AC-36973, DA-57495, MS-31289, CS-0016754, NS00015843, Q7352943, Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside, Kaempferol-3-O-robinoside-7-O-rhamnoside, Kaempferol-3-O-gal-rham-7-O-rham, 206-113-3, 4H-1-Benzopyran-4-one, 3-((6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-galactopyranosyl)oxy)-7-((6-deoxy-.alpha.-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl, KAEMPFEROL 3-O-ALPHA-L-RHAMNOPYRANOSYL-(1->6)-BETA-D-GALACTOPYRANOSYL 7-O-ALPHA-L-RHAMNOPYRANOSIDE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Flavonoids |
| Description | Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside, also known as kaempherol-3-O-robinoside-7-O-rhamnoside, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside can be found in common bean, which makes kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O19 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEFASEPMJYRQBW-HKWQTAEVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.677 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.3 |
| Synonyms | kaempferol-3-robinobioside-7-rhamnoside (robinin), robinin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Robinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 740.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.3615091076923136 |
| Inchi | InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| 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 Abies Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Alocasia Cucullata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ampelocera Edentula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Arnica Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aspilia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Astragalus Adsurgens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Brassica Carinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Bryonia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9788172363178 - 15. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Reference:ISBN:9788172362133 - 16. Outgoing r'ship
FOUND_INto/from Corydalis Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Cyanostegia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Cyperus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Dactylorhiza Viridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Dalbergia Congestiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Desmodium Canadense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Diplopterygium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Euphrasia Genargentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084 - 30. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 31. Outgoing r'ship
FOUND_INto/from Ixeris Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Khaya Grandifoliola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Lysimachia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Mabea Fistulifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Melilotus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461 - 38. Outgoing r'ship
FOUND_INto/from Napoleonaea Vogelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Orthosiphon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 42. Outgoing r'ship
FOUND_INto/from Pterolobium Hexapetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Ranunculus Asiaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Remirea Maritima (Plant) Rel Props:Source_db:npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042138 - 47. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084; ISBN:9788185042114 - 48. Outgoing r'ship
FOUND_INto/from Schleichera Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Schultesia Guianensis (Plant) Rel Props:Source_db:npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Solanum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Triclisia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Viburnum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:ISBN:9788185042145 - 55. Outgoing r'ship
FOUND_INto/from Wikstroemia Viridiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Xanthorhiza Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all