9-Chloronon-8-en-4,6-diyne-1,2,3-triol
| Internal ID | 26918f92-eaec-4385-b3ce-961e2335621c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 9-chloronon-8-en-4,6-diyne-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9ClO3/c10-6-4-2-1-3-5-8(12)9(13)7-11/h4,6,8-9,11-13H,7H2 |
| InChI Key | ZKPPRIKIQSRGPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H9ClO3 |
| Molecular Weight | 200.62 g/mol |
| Exact Mass | 200.0240218 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8780 | 87.80% |
| Caco-2 | - | 0.9391 | 93.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5987 | 59.87% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.9246 | 92.46% |
| CYP3A4 substrate | - | 0.5788 | 57.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8013 | 80.13% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.7497 | 74.97% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | - | 0.6589 | 65.89% |
| CYP2C8 inhibition | - | 0.8854 | 88.54% |
| CYP inhibitory promiscuity | - | 0.8671 | 86.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6813 | 68.13% |
| Carcinogenicity (trinary) | Non-required | 0.6747 | 67.47% |
| Eye corrosion | - | 0.9300 | 93.00% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | + | 0.4937 | 49.37% |
| Skin corrosion | - | 0.6216 | 62.16% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5121 | 51.21% |
| Micronuclear | - | 0.9368 | 93.68% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8185 | 81.85% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6761 | 67.61% |
| Acute Oral Toxicity (c) | II | 0.5297 | 52.97% |
| Estrogen receptor binding | - | 0.8435 | 84.35% |
| Androgen receptor binding | - | 0.8211 | 82.11% |
| Thyroid receptor binding | - | 0.5113 | 51.13% |
| Glucocorticoid receptor binding | + | 0.5661 | 56.61% |
| Aromatase binding | - | 0.6116 | 61.16% |
| PPAR gamma | - | 0.5125 | 51.25% |
| Honey bee toxicity | - | 0.7728 | 77.28% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6855 | 68.55% |
| Fish aquatic toxicity | - | 0.8808 | 88.08% |
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 | 88.07% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.13% | 86.92% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.18% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.16% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.62% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.40% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.21% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.60% | 98.95% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.14% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034463 |
| LOTUS | LTS0214487 |
| wikiData | Q105378630 |