(2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
PubChem CID: 467318
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| Compound Synonyms | 116310-05-5, (2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, (2R,3R)-2-(1-((2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta(b)benzofuran-8-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, CHEMBL159756, SCHEMBL1784235, DTXSID501098217, [(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]-8bH-cyclopenta[b]benzofuran-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-benzo[b]cyclopenta[d]furan-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester |
|---|---|
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 53.0 |
| Description | Isolated from Camellia sinensis variety viridis (oolong tea). Oolongtheanin is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8bH-cyclopenta[b][1]benzofuran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | True |
| Molecular Formula | C36H28O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEHKEBMWHIDHDT-ZTSGSCMSSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2R,3R)-2-[1-[(2R,3R)-3,4-Dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3a,8b-dihydro-3a,5,6-trihydroxy-3-oxo-3H-cyclopenta[b]benzofuran-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.133 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 732.133 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 732.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.344832939622645 |
| Inchi | InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2/t23-,26-,29?,32-,33-,36?/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C4(C3C5=C(O4)C(=C(C=C5[C@@H]6[C@@H](CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all