6''-Caffeoylhyperin
PubChem CID: 131752204
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| Compound Synonyms | 6''-Caffeoylhyperin, CHEBI:178140, [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Description | Isolated from Hydrocotyle sibthorpioides (water pennywort). 6''-Caffeoylhyperin is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | True |
| Molecular Formula | C30H26O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHBVMUCQCZEAPW-QHHAFSJGSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6''-Caffeoylhyperin, Quercetin 3-(6''-caffeylgalactoside) |
| Compound Name | 6''-Caffeoylhyperin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 626.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.301620377777782 |
| Inchi | InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients