7,4'-di-O-galloyltricetiflavan
PubChem CID: 11999968
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| Compound Synonyms | 7,4'-di-O-galloyltricetiflavan, CHEBI:65944, tricetiflavan-7,4'-di-O-gallate, Q27134445, [2-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyphenyl]-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate, 2,6-dihydroxy-4-{5-hydroxy-7-[(3,4,5-trihydroxybenzoyl)oxy]-3,4-dihydro-2H-chromen-2-yl}phenyl 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyphenyl]-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | True |
| Molecular Formula | C29H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRBYDVJXPROTLX-UHFFFAOYSA-N |
| Fcsp3 | 0.1034482758620689 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 7,4'-di-O-galloyltricetiflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.101 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 594.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 594.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.644005455813955 |
| Inchi | InChI=1S/C29H22O14/c30-16-9-14(41-28(39)12-5-17(31)25(37)18(32)6-12)10-24-15(16)1-2-23(42-24)11-3-21(35)27(22(36)4-11)43-29(40)13-7-19(33)26(38)20(34)8-13/h3-10,23,30-38H,1-2H2 |
| Smiles | C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pithecellobium Clypearia (Plant) Rel Props:Source_db:cmaup_ingredients