(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
| Internal ID | ba92f9af-8629-45d5-a958-deaaa4df57dd |
| Taxonomy | Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes |
| IUPAC Name | (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol |
| SMILES (Canonical) | CC#CC#CC1=CC=C(S1)C#CC(CO)O |
| SMILES (Isomeric) | CC#CC#CC1=CC=C(S1)C#C[C@@H](CO)O |
| InChI | InChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3/t11-/m0/s1 |
| InChI Key | MZCFHXFKOQBSQU-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H10O2S |
| Molecular Weight | 230.28 g/mol |
| Exact Mass | 230.04015073 g/mol |
| Topological Polar Surface Area (TPSA) | 68.70 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.42% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Echinops grijsii |
| Echinops transiliensis |
| Onoseris alata |
| PubChem | 162875242 |
| LOTUS | LTS0222240 |
| wikiData | Q105175360 |