16-Heptadecynoic acid
| Internal ID | 88e46bd8-454e-4e0b-bda0-c51458f80302 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | heptadec-16-ynoic acid |
| SMILES (Canonical) | C#CCCCCCCCCCCCCCCC(=O)O |
| SMILES (Isomeric) | C#CCCCCCCCCCCCCCCC(=O)O |
| InChI | InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h1H,3-16H2,(H,18,19) |
| InChI Key | RNSFDLGSPZXGGP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H30O2 |
| Molecular Weight | 266.40 g/mol |
| Exact Mass | 266.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| heptadec-16-ynoic acid |
| 93813-16-2 |
| Heptadec-14-ynoic acid |
| starbld0008420 |
| SCHEMBL257132 |
| CHEBI:187945 |
| LMFA01030487 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.5389 | 53.89% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6887 | 68.87% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6605 | 66.05% |
| P-glycoprotein inhibitior | - | 0.9203 | 92.03% |
| P-glycoprotein substrate | - | 0.9851 | 98.51% |
| CYP3A4 substrate | - | 0.6923 | 69.23% |
| CYP2C9 substrate | + | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9512 | 95.12% |
| CYP2C9 inhibition | - | 0.6104 | 61.04% |
| CYP2C19 inhibition | - | 0.9560 | 95.60% |
| CYP2D6 inhibition | - | 0.9685 | 96.85% |
| CYP1A2 inhibition | + | 0.6481 | 64.81% |
| CYP2C8 inhibition | - | 0.9555 | 95.55% |
| CYP inhibitory promiscuity | - | 0.9619 | 96.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6635 | 66.35% |
| Carcinogenicity (trinary) | Non-required | 0.6478 | 64.78% |
| Eye corrosion | + | 0.9721 | 97.21% |
| Eye irritation | + | 0.7808 | 78.08% |
| Skin irritation | + | 0.7422 | 74.22% |
| Skin corrosion | + | 0.6779 | 67.79% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4287 | 42.87% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | + | 0.7288 | 72.88% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.6929 | 69.29% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5959 | 59.59% |
| Acute Oral Toxicity (c) | III | 0.5082 | 50.82% |
| Estrogen receptor binding | - | 0.8663 | 86.63% |
| Androgen receptor binding | - | 0.9390 | 93.90% |
| Thyroid receptor binding | + | 0.5403 | 54.03% |
| Glucocorticoid receptor binding | - | 0.6641 | 66.41% |
| Aromatase binding | - | 0.8650 | 86.50% |
| PPAR gamma | + | 0.6306 | 63.06% |
| Honey bee toxicity | - | 0.9711 | 97.11% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4739 | 47.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.11% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.78% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.98% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.35% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.75% | 92.26% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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