Asperfumin
PubChem CID: 72715675
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ASPERFUMIN, CHEMBL2397919, 5-hydroxyl-2-(6-hydroxyl-2-methoxyl-4-methylbenzoyl)-3,6-dimethoxyl-benzoic methyl ester |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3,6-dimethoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C19H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAPCVTZQKDDQAD-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Asperfumin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 376.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.08152708888889 |
| Inchi | InChI=1S/C19H20O8/c1-9-6-10(20)14(12(7-9)24-2)17(22)15-13(25-3)8-11(21)18(26-4)16(15)19(23)27-5/h6-8,20-21H,1-5H3 |
| Smiles | CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C(=C2C(=O)OC)OC)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients