(2R,3'r,6's)-3'-Hydroxy-2',2',6'-Trimethylspiro[3H-1-Benzofuran-2,1'-Cyclohexane]-5-Carboxylic Acid
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1079167 | |
| PubChem: | 44416729 | |
| IUPAC: | (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylic acid | |
| Standard InChI: | InChI=1S/C17H22O4/c1-10-4-7-14(18)16(2,3)17(10)9-12-8-11(15(19)20)5-6-13(12)21-17/h5-6,8,10,14,18H,4,7,9H2,1-3H3,(H,19,20)/t10-,14+,17+/m0/s1 | |
| Standard InChI Key: | FKLYGOHUPOWMKU-NCAQKEMTSA-N | |
| SMILES: | C[C@H]1CC[C@H](C([C@]21Cc1c(O2)ccc(c1)C(=O)O)(C)C)O | |
Molecular propeties
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| AlogP: | 2.88 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 290.15 | |
| Topological polar surface area: | 66.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.588 | |
| Number of carbons: | 17 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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