Sandaracopimaric Acid
Representations & DB's id
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| ChEBI: | CHEBI:69240 | |
|---|---|---|
| ChEMBL: | CHEMBL513197 | |
| PubChem: | 221580 | |
| IUPAC: | (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid | |
| Standard InChI: | InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 | |
| Standard InChI Key: | MHVJRKBZMUDEEV-KRFUXDQASA-N | |
| SMILES: | C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O | |
Molecular propeties
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| AlogP: | 5.21 | |
|---|---|---|
| Hydrogen bonds acceptors: | 1 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 302.22 | |
| Topological polar surface area: | 37.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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