[6-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 131752187
Connections displayed (default: 10).
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| Topological Polar Surface Area | 292.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Description | Isolated from rice. Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) is found in cucumber, cereals and cereal products, and rice. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C37H38O18 |
| Inchi Key | PLLYYRRPIIWFON-RUDMXATFSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) |
| Substituent Name | Flavonoid c-glycoside, Methoxyflavonoid skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Coumaric acid ester, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Coumaric acid or derivatives, Cinnamic acid or derivatives, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, C-glycosyl compound, 1-benzopyran, Methoxyphenol, Benzopyran, Phenylpropene, Methoxybenzene, Styrene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Dialkyl ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | [6-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 770.206 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 770.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+ |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all