8-Heptadecene, 9-octyl-
| Internal ID | 5379c609-5ac3-4cae-82a1-403d603607c0 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 9-octylheptadec-8-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H50/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h22H,4-21,23-24H2,1-3H3 |
| InChI Key | QEKKDSRVFBLJFX-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C25H50 |
| Molecular Weight | 350.70 g/mol |
| Exact Mass | 350.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 12.80 |
| Atomic LogP (AlogP) | 9.77 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| 9-n-Octyl-8-heptadecene |
| 24306-18-1 |
| DTXSID10303357 |
| RefChem:107112 |
| DTXCID40254489 |
| QEKKDSRVFBLJFX-UHFFFAOYSA-N |
| 9-octylheptadec-8-ene |
| NSC157986 |
| 9-Octyl-8-heptadecene # |
| SCHEMBL11790163 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.9702 | 97.02% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.4351 | 43.51% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5835 | 58.35% |
| P-glycoprotein inhibitior | - | 0.8285 | 82.85% |
| P-glycoprotein substrate | - | 0.9208 | 92.08% |
| CYP3A4 substrate | - | 0.6876 | 68.76% |
| CYP2C9 substrate | - | 0.8315 | 83.15% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.9151 | 91.51% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.6093 | 60.93% |
| CYP2C8 inhibition | - | 0.9013 | 90.13% |
| CYP inhibitory promiscuity | - | 0.5282 | 52.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.4651 | 46.51% |
| Eye corrosion | + | 0.7853 | 78.53% |
| Eye irritation | + | 0.9515 | 95.15% |
| Skin irritation | + | 0.8332 | 83.32% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6696 | 66.96% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5438 | 54.38% |
| skin sensitisation | + | 0.9369 | 93.69% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6276 | 62.76% |
| Acute Oral Toxicity (c) | III | 0.8795 | 87.95% |
| Estrogen receptor binding | - | 0.5617 | 56.17% |
| Androgen receptor binding | - | 0.7602 | 76.02% |
| Thyroid receptor binding | - | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | - | 0.8470 | 84.70% |
| Aromatase binding | - | 0.5986 | 59.86% |
| PPAR gamma | + | 0.5683 | 56.83% |
| Honey bee toxicity | - | 0.9893 | 98.93% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8746 | 87.46% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.28% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.19% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.95% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.88% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.75% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.79% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.22% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.35% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.15% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.63% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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