10-(Chloromethylidene)-5,7-dimethylheptadeca-1,5-dien-16-yn-4-ol
| Internal ID | e434038d-2498-4ecf-92c4-28117479eafd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 10-(chloromethylidene)-5,7-dimethylheptadeca-1,5-dien-16-yn-4-ol |
| SMILES (Canonical) | CC(CCC(=CCl)CCCCCC#C)C=C(C)C(CC=C)O |
| SMILES (Isomeric) | CC(CCC(=CCl)CCCCCC#C)C=C(C)C(CC=C)O |
| InChI | InChI=1S/C20H31ClO/c1-5-7-8-9-10-12-19(16-21)14-13-17(3)15-18(4)20(22)11-6-2/h1,6,15-17,20,22H,2,7-14H2,3-4H3 |
| InChI Key | WKRSVZWXGDTWNJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H31ClO |
| Molecular Weight | 322.90 g/mol |
| Exact Mass | 322.2063433 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.6092 | 60.92% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4398 | 43.98% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6636 | 66.36% |
| P-glycoprotein inhibitior | - | 0.7127 | 71.27% |
| P-glycoprotein substrate | - | 0.7057 | 70.57% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| CYP2C9 substrate | - | 0.7775 | 77.75% |
| CYP2D6 substrate | - | 0.7507 | 75.07% |
| CYP3A4 inhibition | - | 0.6321 | 63.21% |
| CYP2C9 inhibition | - | 0.8412 | 84.12% |
| CYP2C19 inhibition | - | 0.7435 | 74.35% |
| CYP2D6 inhibition | - | 0.9203 | 92.03% |
| CYP1A2 inhibition | - | 0.5609 | 56.09% |
| CYP2C8 inhibition | - | 0.7468 | 74.68% |
| CYP inhibitory promiscuity | - | 0.7873 | 78.73% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5087 | 50.87% |
| Carcinogenicity (trinary) | Non-required | 0.6655 | 66.55% |
| Eye corrosion | - | 0.7721 | 77.21% |
| Eye irritation | - | 0.9831 | 98.31% |
| Skin irritation | + | 0.5117 | 51.17% |
| Skin corrosion | - | 0.8287 | 82.87% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8006 | 80.06% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5355 | 53.55% |
| skin sensitisation | + | 0.8591 | 85.91% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8655 | 86.55% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5141 | 51.41% |
| Acute Oral Toxicity (c) | III | 0.6139 | 61.39% |
| Estrogen receptor binding | + | 0.6405 | 64.05% |
| Androgen receptor binding | - | 0.8676 | 86.76% |
| Thyroid receptor binding | + | 0.5872 | 58.72% |
| Glucocorticoid receptor binding | + | 0.7587 | 75.87% |
| Aromatase binding | - | 0.5051 | 50.51% |
| PPAR gamma | + | 0.5972 | 59.72% |
| Honey bee toxicity | - | 0.6714 | 67.14% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5224 | 52.24% |
| Fish aquatic toxicity | + | 0.9572 | 95.72% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.61% | 98.35% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 92.96% | 95.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.35% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.66% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.14% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.79% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.54% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.08% | 92.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.07% | 95.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.87% | 97.79% |
| CHEMBL240 | Q12809 | HERG | 87.86% | 89.76% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.34% | 97.34% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.29% | 92.51% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.32% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.24% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.66% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.46% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.18% | 93.10% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.86% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.32% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.43% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.43% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.33% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 163027150 |
| LOTUS | LTS0087061 |
| wikiData | Q104200312 |