Pentadeca-5,8-diyne
| Internal ID | 4bf34cfd-9d99-470d-a6b8-0ad177f11e53 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons |
| IUPAC Name | pentadeca-5,8-diyne |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-9,11,14H2,1-2H3 |
| InChI Key | ANNOQCCFJMIPHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.9102 | 91.02% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8396 | 83.96% |
| P-glycoprotein inhibitior | - | 0.9471 | 94.71% |
| P-glycoprotein substrate | - | 0.8720 | 87.20% |
| CYP3A4 substrate | - | 0.6632 | 66.32% |
| CYP2C9 substrate | - | 0.8281 | 82.81% |
| CYP2D6 substrate | - | 0.7406 | 74.06% |
| CYP3A4 inhibition | - | 0.9743 | 97.43% |
| CYP2C9 inhibition | - | 0.8901 | 89.01% |
| CYP2C19 inhibition | - | 0.9305 | 93.05% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.5370 | 53.70% |
| CYP2C8 inhibition | - | 0.8715 | 87.15% |
| CYP inhibitory promiscuity | - | 0.7321 | 73.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6027 | 60.27% |
| Eye corrosion | + | 0.9791 | 97.91% |
| Eye irritation | + | 0.9845 | 98.45% |
| Skin irritation | + | 0.8072 | 80.72% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6082 | 60.82% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.8082 | 80.82% |
| skin sensitisation | + | 0.9468 | 94.68% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.7118 | 71.18% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7116 | 71.16% |
| Acute Oral Toxicity (c) | III | 0.7164 | 71.64% |
| Estrogen receptor binding | - | 0.7246 | 72.46% |
| Androgen receptor binding | - | 0.6487 | 64.87% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | - | 0.8655 | 86.55% |
| Aromatase binding | - | 0.7965 | 79.65% |
| PPAR gamma | - | 0.6226 | 62.26% |
| Honey bee toxicity | - | 0.9670 | 96.70% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8721 | 87.21% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.47% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.24% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.87% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.50% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.73% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.55% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.48% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.32% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.00% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.32% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.71% | 99.17% |
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