Isowertin 2''-rhamnoside
PubChem CID: 14427340
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| Compound Synonyms | Isowertin 2''-rhamnoside, CHEBI:176169, 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Description | Isolated from Avena sativa (coats) and Gnetum africanum. Isoswertin 2''-rhamnoside is found in oat, cereals and cereal products, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | -0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O14 |
| Inchi Key | HFUYHHROXLKXRR-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2''-O-Rhamnosylisoswertisin, 7-O-Methylvitexin 2''-O-beta-L-rhamnoside, Isoswertisin 2''-O-rhamnoside, Isoswertisin 2''-rhamnoside |
| Substituent Name | Flavonoid-8-c-glycoside, Methoxyflavonoid skeleton, 7-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, C-glycosyl compound, 1-benzopyran, Methoxyphenol, Benzopyran, 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, Dialkyl ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Isowertin 2''-rhamnoside |
| Kingdom | Organic compounds |
| Exact Mass | 592.179 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 592.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 592.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid 8-C-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all