(2S,3S)-1-chloro-8-[(2S,3R)-3-heptyloxiran-2-yl]octa-4,6-diyne-2,3-diol
| Internal ID | fe2b915e-bd27-4a6a-aace-f1a5bb64999e |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | (2S,3S)-1-chloro-8-[(2S,3R)-3-heptyloxiran-2-yl]octa-4,6-diyne-2,3-diol |
| SMILES (Canonical) | CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O |
| SMILES (Isomeric) | CCCCCCC[C@@H]1[C@@H](O1)CC#CC#C[C@@H]([C@@H](CCl)O)O |
| InChI | InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3/t14-,15+,16+,17-/m0/s1 |
| InChI Key | BPRJTLAULHNDLP-HZMVEIRTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H25ClO3 |
| Molecular Weight | 312.80 g/mol |
| Exact Mass | 312.1492223 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-1-chloro-8-[(2S,3R)-3-heptyloxiran-2-yl]octa-4,6-diyne-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s-1-chloro-8-2s3r-3-heptyloxiran-2-ylocta-46-diyne-23-diol.jpg "2D Structure of (2S,3S)-1-chloro-8-[(2S,3R)-3-heptyloxiran-2-yl]octa-4,6-diyne-2,3-diol")
| 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 | 95.85% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.11% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.00% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.95% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.44% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.76% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.60% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.83% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.94% | 90.24% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.76% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.42% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.69% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.53% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.09% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.60% | 97.50% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.16% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.00% | 95.58% |
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.
| Panax ginseng |
| PubChem | 163003603 |
| LOTUS | LTS0223073 |
| wikiData | Q104943603 |