(3R,8S,9S,10R)-10-chloroheptadec-1-en-4,6-diyne-3,8,9-triol
| Internal ID | 9d4d7365-1fc9-4350-885a-7e899bed8e3c |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | (3R,8S,9S,10R)-10-chloroheptadec-1-en-4,6-diyne-3,8,9-triol |
| SMILES (Canonical) | CCCCCCCC(C(C(C#CC#CC(C=C)O)O)O)Cl |
| SMILES (Isomeric) | CCCCCCC[C@H]([C@H]([C@H](C#CC#C[C@@H](C=C)O)O)O)Cl |
| InChI | InChI=1S/C17H25ClO3/c1-3-5-6-7-8-12-15(18)17(21)16(20)13-10-9-11-14(19)4-2/h4,14-17,19-21H,2-3,5-8,12H2,1H3/t14-,15-,16+,17-/m1/s1 |
| InChI Key | VKOLPKBPPQVWIT-WCXIOVBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25ClO3 |
| Molecular Weight | 312.80 g/mol |
| Exact Mass | 312.1492223 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.76% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.66% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.78% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.36% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.24% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.01% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.58% | 87.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.32% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.07% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.86% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.42% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.19% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 84.97% | 89.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.53% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.16% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.19% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.18% | 96.61% |
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.
| Niphogeton ternata |
| PubChem | 162846774 |
| LOTUS | LTS0141247 |
| wikiData | Q105287959 |