(3R,13E,15Z)-16-chlorohexadeca-13,15-dien-9,11-diyn-3-ol
| Internal ID | 779dc91a-ab7f-4f1d-b327-264ac1483ebc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (3R,13E,15Z)-16-chlorohexadeca-13,15-dien-9,11-diyn-3-ol |
| SMILES (Canonical) | CCC(CCCCCC#CC#CC=CC=CCl)O |
| SMILES (Isomeric) | CC[C@H](CCCCCC#CC#C/C=C/C=C\Cl)O |
| InChI | InChI=1S/C16H21ClO/c1-2-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h9,11,13,15-16,18H,2,6,8,10,12,14H2,1H3/b11-9+,15-13-/t16-/m1/s1 |
| InChI Key | SSHSSJUSRDYXMD-JDUIYJGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21ClO |
| Molecular Weight | 264.79 g/mol |
| Exact Mass | 264.1280930 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.6120 | 61.20% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4833 | 48.33% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8818 | 88.18% |
| OATP1B3 inhibitior | + | 0.8887 | 88.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6505 | 65.05% |
| P-glycoprotein inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein substrate | - | 0.7458 | 74.58% |
| CYP3A4 substrate | + | 0.5385 | 53.85% |
| 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 | - | 0.6847 | 68.47% |
| 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 | - | 0.8710 | 87.10% |
| Skin irritation | + | 0.7030 | 70.30% |
| Skin corrosion | + | 0.5234 | 52.34% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3649 | 36.49% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.9047 | 90.47% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7851 | 78.51% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6715 | 67.15% |
| Acute Oral Toxicity (c) | II | 0.3820 | 38.20% |
| Estrogen receptor binding | + | 0.5580 | 55.80% |
| Androgen receptor binding | - | 0.5729 | 57.29% |
| Thyroid receptor binding | + | 0.7056 | 70.56% |
| Glucocorticoid receptor binding | - | 0.5115 | 51.15% |
| Aromatase binding | + | 0.6293 | 62.93% |
| PPAR gamma | + | 0.6454 | 64.54% |
| Honey bee toxicity | - | 0.8211 | 82.11% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.68% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.06% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.28% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.25% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.03% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.52% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.11% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.73% | 97.47% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.09% | 87.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.13% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.44% | 98.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162860916 |
| LOTUS | LTS0030702 |
| wikiData | Q105259663 |