2,3,4,6-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
PubChem CID: 156908037
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Description | Red pigment from black tea (Camellia sinensis variety assamica). Theaflagallin is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4,6-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | True |
| Molecular Formula | C20H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOXRJHMEFYNYME-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 2,3,4,6-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 400.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 400.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9401949034482764 |
| Inchi | InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26) |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=CC(=C(C(=C4C(=O)C(=C3)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