9-Chloro-10-hydroxypentadeca-6,12-dien-14-yn-4-one
| Internal ID | 043df8c9-653a-4128-aab4-f98255c57a55 |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 9-chloro-10-hydroxypentadeca-6,12-dien-14-yn-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21ClO2/c1-3-5-6-12-15(18)14(16)11-8-7-10-13(17)9-4-2/h1,5-8,14-15,18H,4,9-12H2,2H3 |
| InChI Key | MMIAGHOBPFCKGD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H21ClO2 |
| Molecular Weight | 268.78 g/mol |
| Exact Mass | 268.1230076 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.5810 | 58.10% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5873 | 58.73% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8501 | 85.01% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5932 | 59.32% |
| P-glycoprotein inhibitior | - | 0.9175 | 91.75% |
| P-glycoprotein substrate | - | 0.8832 | 88.32% |
| CYP3A4 substrate | - | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.7564 | 75.64% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.7102 | 71.02% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | + | 0.6599 | 65.99% |
| CYP2C8 inhibition | - | 0.8374 | 83.74% |
| CYP inhibitory promiscuity | - | 0.7601 | 76.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5292 | 52.92% |
| Carcinogenicity (trinary) | Non-required | 0.5927 | 59.27% |
| Eye corrosion | + | 0.4903 | 49.03% |
| Eye irritation | - | 0.9863 | 98.63% |
| Skin irritation | + | 0.6119 | 61.19% |
| Skin corrosion | + | 0.8295 | 82.95% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4693 | 46.93% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | + | 0.8166 | 81.66% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7062 | 70.62% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7003 | 70.03% |
| Acute Oral Toxicity (c) | II | 0.4346 | 43.46% |
| Estrogen receptor binding | - | 0.6294 | 62.94% |
| Androgen receptor binding | - | 0.7759 | 77.59% |
| Thyroid receptor binding | - | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | - | 0.4930 | 49.30% |
| Aromatase binding | - | 0.7468 | 74.68% |
| PPAR gamma | + | 0.5637 | 56.37% |
| Honey bee toxicity | - | 0.9156 | 91.56% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7971 | 79.71% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.94% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.53% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.86% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.54% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.46% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.45% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.56% | 96.61% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.24% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.15% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.27% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75033506 |
| LOTUS | LTS0228847 |
| wikiData | Q105167772 |