5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID: 5353588
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| Compound Synonyms | Diosmetin-7-O-rutinoside, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, SMR000112431, Diosmetin rutinoside, Salinigricoflavonoloside, Diosmin, BAN, INN, MLS001333175, MLS001333176, MLS006011783, CHEMBL1707291, SCHEMBL14178901, DTXSID10859445, CHEBI:176381, HMS2270O16, HMS3655F22, BBL009969, STK801369, AKOS005613010, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one, AC-15439, AC-34120, SY076010, VS-02271, 5,7,3'-Trihydroxy-4'-methoxyflavone 7-O-rutinoside, 3',5,7-TRIHYDROXY-4'-METHOXYFLAVONE 7-RUTINOSIDE, TECH., 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Description | Isolated from parsley. Diosmetin 7-rutinoside is found in many foods, some of which are sweet orange, spearmint, rosemary, and peppermint. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZSOSUNBTXMUFQ-UHFFFAOYSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 5,7,3'-Trihydroxy-4'-methoxyflavone 7-O-rutinoside, Barosmin, Daflon, Diosmetin 7-O-rutinoside, Diosmetin 7-rutinoside, Diosmetin-7-O-rutinoside, Diosmil, Diosmin, BAN, INN, Diosmine, Diosminum, Diovenor, Flebosten, Luteolin 4'-methyl ether 7-rutinoside, Rioven, Salinigricoflavonoloside, Tovene, Ven-Detrex, Veno-v, Venosmine, Diosmin, ban, inn, Ven-detrex, veno-V |
| Substituent Name | Flavonoid-7-o-glycoside, Methoxyflavonoid skeleton, 4p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 3'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.4183526372093045 |
| Inchi | InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all