Hexadeca-1,6,8,14-tetraen-10,12-diyne
| Internal ID | 681d1b00-7034-432d-9bc7-8065bc06857f |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Enynes |
| IUPAC Name | hexadeca-1,6,8,14-tetraen-10,12-diyne |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-4,6,11,13,15-16H,1,5,7,9H2,2H3 |
| InChI Key | MVFRJDHLQUFDRS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H18 |
| Molecular Weight | 210.31 g/mol |
| Exact Mass | 210.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | + | 0.7911 | 79.11% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4323 | 43.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8231 | 82.31% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7773 | 77.73% |
| P-glycoprotein inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein substrate | - | 0.8500 | 85.00% |
| CYP3A4 substrate | - | 0.5142 | 51.42% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.7826 | 78.26% |
| CYP3A4 inhibition | - | 0.9392 | 93.92% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.8838 | 88.38% |
| CYP2D6 inhibition | - | 0.9611 | 96.11% |
| CYP1A2 inhibition | - | 0.6916 | 69.16% |
| CYP2C8 inhibition | - | 0.8142 | 81.42% |
| CYP inhibitory promiscuity | - | 0.6479 | 64.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Warning | 0.3906 | 39.06% |
| Eye corrosion | + | 0.9827 | 98.27% |
| Eye irritation | - | 0.5078 | 50.78% |
| Skin irritation | + | 0.8108 | 81.08% |
| Skin corrosion | - | 0.7687 | 76.87% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4743 | 47.43% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8326 | 83.26% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7872 | 78.72% |
| Acute Oral Toxicity (c) | III | 0.7675 | 76.75% |
| Estrogen receptor binding | + | 0.6995 | 69.95% |
| Androgen receptor binding | - | 0.6642 | 66.42% |
| Thyroid receptor binding | + | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | + | 0.5558 | 55.58% |
| Aromatase binding | + | 0.6690 | 66.90% |
| PPAR gamma | + | 0.5659 | 56.59% |
| Honey bee toxicity | - | 0.7875 | 78.75% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7986 | 79.86% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.82% | 98.35% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.16% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.37% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 99.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.82% | 97.64% |
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 | 85617317 |
| LOTUS | LTS0094646 |
| wikiData | Q105172976 |