Sophoraflavonoloside
PubChem CID: 5282155
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| Compound Synonyms | Sophoraflavonoloside, Kaempferol 3-O-sophoroside, 19895-95-5, Kaempferol-3-O-sophoroside, Kaempferol-3-sophoroside, Kaempferol-3-o-sophroside, Kaempferol 3-O-beta-sophoroside, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, CHEBI:31743, Kaempferol 3-O-beta-D-sophoroside, K3S, 3C1196Z645, kaempferol-3-o-diglucoside, Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside, UNII-3C1196Z645, MFCD01662713, Kaempferol 3-diglucoside, 4H-1-Benzopyran-4-one, 3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, Kaempferol 3-(2)-Sophoroside, SCHEMBL6423194, CHEMBL2032411, DTXSID20941769, Flavone, 3,4',5,7-tetrahydroxy-, 3-(glucosylglucoside), HY-N2055, UAA89595, MSK158863, AKOS030530341, Flavone, 3,4',5,7-tetrahydroxy-, 3-(2-O-beta-D-glucopyranosyl-beta-glucopyranoside), 30373-88-7, 4H-1-Benzopyran-4-one, 3-((2-O-beta-D-glucopyranosyl-beta-diglucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, AC-34783, DA-74707, MS-30700, CS-0018544, Q27114674, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 4H-1-BENZOPYRAN-4-ONE, 3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-, 4H-1-BENZOPYRAN-4-ONE, 3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-DIGLUCOPYRANOSYL)OXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-hexopyranosylhexopyranoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, FLAVONE, 3,4',5,7-TETRAHYDROXY-, 3-(2-O-BETA-D-GLUCOPYRANOSYL-.BETA.-GLUCOPYRANOSIDE), Kaempferol 3-O-Beta-sophorosideKaempferol-3-O-sophoroside, Kaempferol-3-sophoroside, Kaempferol-3-o-sophroside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| 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]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O16 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKZDFKLGDGSGEO-UJECXLDQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.307 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.362 |
| Synonyms | 3-((2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol 3-O-beta-D-sophoroside, Kaempferol 3-O-sophoroside, Kaempferol-3-O-beta-D-sophoroside, Sophoraflavonoloside, 3-((2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 3-((2-O-Β-D-glucopyranosyl-β-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol 3-O-b-D-sophoroside, Kaempferol 3-O-β-D-sophoroside, Kaempferol-3-O-b-D-sophoroside, Kaempferol-3-O-β-D-sophoroside, Kaempferol 3-O-b-D-glucosyl-(1->2)-b-D-glucoside, Kaempferol 3-O-β-D-glucosyl-(1->2)-β-D-glucoside, 3-o-beta-d-glucosyl-beta-d-kaempferol-xyloside, kaempferol 3-o-sophoroside, kaempferol-3-0-sophoroside, kaempferol-3-o-diglucoside, kaempferol-3-o-sophoroside, kaempferol-3-sophoroside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Sophoraflavonoloside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.5187790372093044 |
| Inchi | InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Asplenium Nidus (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172363130 - 5. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Cleome Gynandra (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Dianthus Barbatus (Plant) Rel Props:Reference:ISBN:9788172360481 - 11. Outgoing r'ship
FOUND_INto/from Elaeocarpus Ganitrus (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Equisetum Ramosissimum (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 14. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 15. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Reference:ISBN:9770972795006 - 17. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Lobelia Cardinalis (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Senna Alata (Plant) Rel Props:Reference:ISBN:9770972795006 - 24. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 25. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all