7-Chloropentadeca-3,9-dien-1-yn-6-ol
| Internal ID | e703930f-9865-4a63-8fa6-8665ce1c7d5e |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 7-chloropentadeca-3,9-dien-1-yn-6-ol |
| SMILES (Canonical) | CCCCCC=CCC(C(CC=CC#C)O)Cl |
| SMILES (Isomeric) | CCCCCC=CCC(C(CC=CC#C)O)Cl |
| InChI | InChI=1S/C15H23ClO/c1-3-5-7-8-9-11-12-14(16)15(17)13-10-6-4-2/h2,6,9-11,14-15,17H,3,5,7-8,12-13H2,1H3 |
| InChI Key | AOXCWBBZUQCCEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23ClO |
| Molecular Weight | 254.79 g/mol |
| Exact Mass | 254.1437430 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6076 | 60.76% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4416 | 44.16% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.7710 | 77.10% |
| OATP1B3 inhibitior | + | 0.8953 | 89.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5246 | 52.46% |
| P-glycoprotein inhibitior | - | 0.9207 | 92.07% |
| P-glycoprotein substrate | - | 0.8810 | 88.10% |
| CYP3A4 substrate | - | 0.5467 | 54.67% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | - | 0.8252 | 82.52% |
| CYP2C9 inhibition | - | 0.7890 | 78.90% |
| CYP2C19 inhibition | - | 0.7390 | 73.90% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | + | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.7869 | 78.69% |
| CYP inhibitory promiscuity | - | 0.6747 | 67.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5325 | 53.25% |
| Carcinogenicity (trinary) | Non-required | 0.6795 | 67.95% |
| Eye corrosion | - | 0.6508 | 65.08% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | + | 0.6083 | 60.83% |
| Skin corrosion | + | 0.6264 | 62.64% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4813 | 48.13% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | + | 0.9069 | 90.69% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7985 | 79.85% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7267 | 72.67% |
| Acute Oral Toxicity (c) | II | 0.4196 | 41.96% |
| Estrogen receptor binding | + | 0.5488 | 54.88% |
| Androgen receptor binding | - | 0.5968 | 59.68% |
| Thyroid receptor binding | + | 0.5799 | 57.99% |
| Glucocorticoid receptor binding | + | 0.6494 | 64.94% |
| Aromatase binding | - | 0.6936 | 69.36% |
| PPAR gamma | - | 0.4910 | 49.10% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5846 | 58.46% |
| Fish aquatic toxicity | + | 0.9500 | 95.00% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.15% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.22% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.70% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.11% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.94% | 97.29% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.18% | 99.43% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.24% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.91% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.76% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 83.85% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.30% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.37% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.86% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.79% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.34% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.25% | 87.45% |
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 | 74052594 |
| LOTUS | LTS0117894 |
| wikiData | Q104916019 |