6-Chloropentadeca-3,9,12-trien-1-yn-7-ol
| Internal ID | fa332137-7b90-4058-9304-8e60e6f3ad0d |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 6-chloropentadeca-3,9,12-trien-1-yn-7-ol |
| SMILES (Canonical) | CCC=CCC=CCC(C(CC=CC#C)Cl)O |
| SMILES (Isomeric) | CCC=CCC=CCC(C(CC=CC#C)Cl)O |
| InChI | InChI=1S/C15H21ClO/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-15,17H,3,8,12-13H2,1H3 |
| InChI Key | XZSYLSQFUHFUBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21ClO |
| Molecular Weight | 252.78 g/mol |
| Exact Mass | 252.1280930 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5638 | 56.38% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5509 | 55.09% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.7748 | 77.48% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6041 | 60.41% |
| P-glycoprotein inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein substrate | - | 0.9232 | 92.32% |
| CYP3A4 substrate | - | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | - | 0.8558 | 85.58% |
| CYP2C9 inhibition | - | 0.6755 | 67.55% |
| CYP2C19 inhibition | - | 0.5552 | 55.52% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | + | 0.5272 | 52.72% |
| CYP2C8 inhibition | - | 0.8658 | 86.58% |
| CYP inhibitory promiscuity | - | 0.6954 | 69.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5954 | 59.54% |
| Carcinogenicity (trinary) | Non-required | 0.5691 | 56.91% |
| Eye corrosion | - | 0.8018 | 80.18% |
| Eye irritation | - | 0.9546 | 95.46% |
| Skin irritation | + | 0.6421 | 64.21% |
| Skin corrosion | + | 0.7670 | 76.70% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4221 | 42.21% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | + | 0.7546 | 75.46% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8231 | 82.31% |
| Acute Oral Toxicity (c) | II | 0.5078 | 50.78% |
| Estrogen receptor binding | + | 0.6501 | 65.01% |
| Androgen receptor binding | - | 0.7955 | 79.55% |
| Thyroid receptor binding | + | 0.5160 | 51.60% |
| Glucocorticoid receptor binding | - | 0.4842 | 48.42% |
| Aromatase binding | - | 0.6561 | 65.61% |
| PPAR gamma | + | 0.5651 | 56.51% |
| Honey bee toxicity | - | 0.9366 | 93.66% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7032 | 70.32% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.97% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.66% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.08% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162938534 |
| LOTUS | LTS0186152 |
| wikiData | Q105345160 |