2,3,5,6,7-Pentachloropentadec-14-en-4-ol
| Internal ID | b658dd13-d7f8-4f07-8077-a96da3df8d34 |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 2,3,5,6,7-pentachloropentadec-14-en-4-ol |
| SMILES (Canonical) | CC(C(C(C(C(C(CCCCCCC=C)Cl)Cl)Cl)O)Cl)Cl |
| SMILES (Isomeric) | CC(C(C(C(C(C(CCCCCCC=C)Cl)Cl)Cl)O)Cl)Cl |
| InChI | InChI=1S/C15H25Cl5O/c1-3-4-5-6-7-8-9-11(17)13(19)14(20)15(21)12(18)10(2)16/h3,10-15,21H,1,4-9H2,2H3 |
| InChI Key | ZTMHOLOLVATDHU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H25Cl5O |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.031854 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.6540 | 65.40% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5437 | 54.37% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9214 | 92.14% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7153 | 71.53% |
| P-glycoprotein inhibitior | - | 0.8385 | 83.85% |
| P-glycoprotein substrate | - | 0.8165 | 81.65% |
| CYP3A4 substrate | - | 0.5150 | 51.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7218 | 72.18% |
| CYP3A4 inhibition | - | 0.9067 | 90.67% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.6517 | 65.17% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.6102 | 61.02% |
| CYP2C8 inhibition | - | 0.9315 | 93.15% |
| CYP inhibitory promiscuity | - | 0.8073 | 80.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5756 | 57.56% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | + | 0.9315 | 93.15% |
| Eye irritation | - | 0.9725 | 97.25% |
| Skin irritation | + | 0.5541 | 55.41% |
| Skin corrosion | + | 0.5843 | 58.43% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5892 | 58.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | + | 0.6288 | 62.88% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6006 | 60.06% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | + | 0.7619 | 76.19% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7474 | 74.74% |
| Glucocorticoid receptor binding | + | 0.7520 | 75.20% |
| Aromatase binding | + | 0.7349 | 73.49% |
| PPAR gamma | - | 0.5328 | 53.28% |
| Honey bee toxicity | - | 0.8063 | 80.63% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6138 | 61.38% |
| Fish aquatic toxicity | + | 0.8703 | 87.03% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 96.46% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.98% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.44% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.96% | 90.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.92% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.31% | 94.45% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.32% | 95.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.77% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.61% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.66% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75232223 |
| LOTUS | LTS0036342 |
| wikiData | Q105383019 |