2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 3564542
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| Compound Synonyms | 13463-28-0, SCHEMBL16362160, BCP20720, Eriodictioside, Eriodictyol 7-O-rutinoside, DB-042246, NS00015084, Eriocitrin, Eriodictioside, Eriodictyol 7-O-rutinoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Description | Isolated from Mentha piperita (peppermint) leaves and from Citrus subspecies Eriocitrin is a flavonoid glycoside that can be found in plants like Citrus grandis, Citrus limon, Mentha longifolia, Mentha piperita, Thymus vulgaris. It shows important antioxidant activities. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | -1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acyl glycosides |
| Molecular Formula | C27H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMQADRGFMLGFJF-UHFFFAOYSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.411 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 0.814 |
| Synonyms | Eriocitrin, Eriodictioside, Eriodictyol 7-O-rutinoside, Eriodictyol 7-rutinoside |
| Substituent Name | Fatty acyl glycoside of mono- or disaccharide, Phenylnaphthalene, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Disaccharide, Tetralin, Aryl alkyl ketone, Aryl ketone, 1,2-diphenol, Phenol, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Ketone, Hemiacetal, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.503464171428575 |
| Inchi | InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Source_db:fooddb_chem_all