Methyl 2-(3,6,8-trihydroxy-9,10-dioxo-1-propanoylanthracen-2-yl)acetate
PubChem CID: 162996898
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3,6,8-trihydroxy-9,10-dioxo-1-propanoylanthracen-2-yl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGGQRLLRNJDSFM-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.996 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.134 |
| Compound Name | Methyl 2-(3,6,8-trihydroxy-9,10-dioxo-1-propanoylanthracen-2-yl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 384.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6590508571428573 |
| Inchi | InChI=1S/C20H16O8/c1-3-12(22)16-9(7-15(25)28-2)13(23)6-11-18(16)20(27)17-10(19(11)26)4-8(21)5-14(17)24/h4-6,21,23-24H,3,7H2,1-2H3 |
| Smiles | CCC(=O)C1=C2C(=CC(=C1CC(=O)OC)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients