(3S,7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-3-ol
| Internal ID | 4fc8c9d4-a4a2-4213-9267-bb167f8bfe3b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (3S,7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19ClO/c1-2-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h6,8-9,11,13,15-16,18H,2,10,12,14H2,1H3/b8-6-,11-9+,15-13-/t16-/m0/s1 |
| InChI Key | OZVJEURADNVSEB-LXJNNSKCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19ClO |
| Molecular Weight | 262.77 g/mol |
| Exact Mass | 262.1124429 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5788 | 57.88% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4833 | 48.33% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.8887 | 88.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5652 | 56.52% |
| P-glycoprotein inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein substrate | - | 0.7717 | 77.17% |
| CYP3A4 substrate | + | 0.5135 | 51.35% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.7789 | 77.89% |
| CYP3A4 inhibition | - | 0.8507 | 85.07% |
| CYP2C9 inhibition | - | 0.7644 | 76.44% |
| CYP2C19 inhibition | - | 0.7605 | 76.05% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | + | 0.7112 | 71.12% |
| CYP2C8 inhibition | - | 0.8125 | 81.25% |
| CYP inhibitory promiscuity | - | 0.6359 | 63.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5913 | 59.13% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | - | 0.6041 | 60.41% |
| Eye irritation | - | 0.9712 | 97.12% |
| Skin irritation | + | 0.7030 | 70.30% |
| Skin corrosion | + | 0.5234 | 52.34% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3739 | 37.39% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9047 | 90.47% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7851 | 78.51% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6327 | 63.27% |
| Acute Oral Toxicity (c) | II | 0.3820 | 38.20% |
| Estrogen receptor binding | + | 0.7105 | 71.05% |
| Androgen receptor binding | - | 0.6194 | 61.94% |
| Thyroid receptor binding | + | 0.6212 | 62.12% |
| Glucocorticoid receptor binding | + | 0.5831 | 58.31% |
| Aromatase binding | + | 0.7074 | 70.74% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.8414 | 84.14% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8652 | 86.52% |
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 | 92.85% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.62% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.33% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.91% | 92.86% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.69% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.47% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.20% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.11% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.10% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.68% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.73% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.51% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163047107 |
| LOTUS | LTS0058054 |
| wikiData | Q105204158 |