Eupalinin A
PubChem CID: 44452656
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| Compound Synonyms | eupalinin A, ((1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo(9.3.0.04,6)tetradec-9-en-2-yl) (E)-2-(hydroxymethyl)but-2-enoate, [(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate, CHEMBL258867, 72947-94-5 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RDZDKJXIRQNZFT-WMFZWANKSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.14 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.812 |
| Compound Name | Eupalinin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8131396000000017 |
| Inchi | InChI=1S/C22H28O8/c1-6-14(10-23)21(26)29-17-9-22(5)18(30-22)8-15(27-13(4)24)11(2)7-16-19(17)12(3)20(25)28-16/h6-7,15-19,23H,3,8-10H2,1-2,4-5H3/b11-7-,14-6+/t15-,16+,17+,18+,19-,22+/m0/s1 |
| Smiles | C/C=C(\CO)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients