9-Octadecyne
| Internal ID | 5fc7adcf-53c3-4b3a-ad86-c09c57dd9b23 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Acetylenes > Alkynes > Terminal alkynes |
| IUPAC Name | octadec-9-yne |
| SMILES (Canonical) | CCCCCCCCC#CCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCC#CCCCCCCCC |
| InChI | InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 |
| InChI Key | NKRBWIXXEQOWRY-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C18H34 |
| Molecular Weight | 250.50 g/mol |
| Exact Mass | 250.266051085 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 6.49 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| 35365-59-4 |
| DTXSID60188853 |
| RefChem:108148 |
| DTXCID20111344 |
| NKRBWIXXEQOWRY-UHFFFAOYSA-N |
| octadec-9-yne |
| MFCD00061028 |
| 9-Octadecyne (7CI, 9CI, ACI); Octadecan-9-yne |
| SCHEMBL61256 |
| SCHEMBL513302 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.9068 | 90.68% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5933 | 59.33% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8054 | 80.54% |
| P-glycoprotein inhibitior | - | 0.9024 | 90.24% |
| P-glycoprotein substrate | - | 0.9294 | 92.94% |
| CYP3A4 substrate | - | 0.7110 | 71.10% |
| 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 | - | 0.9082 | 90.82% |
| 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 | + | 0.9951 | 99.51% |
| Skin irritation | + | 0.8072 | 80.72% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6549 | 65.49% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.8711 | 87.11% |
| skin sensitisation | + | 0.9468 | 94.68% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 0.7118 | 71.18% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7205 | 72.05% |
| Acute Oral Toxicity (c) | III | 0.7164 | 71.64% |
| Estrogen receptor binding | - | 0.7342 | 73.42% |
| Androgen receptor binding | - | 0.6934 | 69.34% |
| Thyroid receptor binding | - | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | - | 0.9105 | 91.05% |
| Aromatase binding | - | 0.7595 | 75.95% |
| PPAR gamma | - | 0.6053 | 60.53% |
| Honey bee toxicity | - | 0.9823 | 98.23% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8921 | 89.21% |
| 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 | 96.46% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.62% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.16% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.75% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.15% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.55% | 91.81% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.91% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.00% | 87.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.76% | 97.79% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.40% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.21% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.60% | 99.17% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 80.35% | 85.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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