Cynaropicrin
Representations & DB's id
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| ChEBI: | CHEBI:4038 | |
|---|---|---|
| ChEMBL: | CHEMBL374146 | |
| PubChem: | 119093 | |
| IUPAC: | [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 | |
| Standard InChI Key: | KHSCYOFDKADJDJ-NQLMQOPMSA-N | |
| SMILES: | OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O | |
Molecular propeties
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| AlogP: | 1.06 | |
|---|---|---|
| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 3 | |
| Molecular Weight: | 346.14 | |
| Topological polar surface area: | 93.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.474 | |
| Number of carbons: | 19 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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