Biorobin
PubChem CID: 15944778
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| Compound Synonyms | Biorobin, 17297-56-2, Kaempferol 3-O-robinobioside, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, Kaempferol-3-O-robinobioside, Kaempferol 3-O-robinoside, MLS000574999, CHEMBL79790, DTXSID601308649, HY-N2938, Kaempferol-3-O-rhamnosyl galactoside, AKOS040760299, FS-9351, DA-51129, PD171515, SMR000232373, 1ST169526, CS-0023561, E88938, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-({[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}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)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccO)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 | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,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 | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTATXGUCZHCSNG-KYGWAIEOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.618 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.086 |
| Synonyms | biorobin, kaempferol-3-o-robinobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Biorobin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.460641161904765 |
| Inchi | InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26+,27-/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)C5=CC=C(C=C5)O)O)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 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 Ampelocera Edentula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arnica Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Brassica Carinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bryonia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Reference:ISBN:9788185042114 - 12. Outgoing r'ship
FOUND_INto/from Cyanostegia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cyperus Pedunculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Dactylorhiza Viridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Diplopterygium Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Euphrasia Genargentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Ixeris Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lysimachia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Orthosiphon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Oxytropis Falcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Pterolobium Hexapetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Ranunculus Asiaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Remirea Maritima (Plant) Rel Props:Source_db:npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:ISBN:9788185042053 - 32. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Solanum Lanceolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Spinulum Annotinum (Plant) Rel Props:Source_db:npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Viburnum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Wikstroemia Viridiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Xanthorhiza Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all