8-Methyl-heptadecane
| Internal ID | 110920c8-74ff-497e-a227-447c492f7d9d |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 8-methylheptadecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H38/c1-4-6-8-10-11-13-15-17-18(3)16-14-12-9-7-5-2/h18H,4-17H2,1-3H3 |
| InChI Key | AFKUSTCGONJZHE-UHFFFAOYSA-N |
| Popularity | 33 references in papers |
| Molecular Formula | C18H38 |
| Molecular Weight | 254.50 g/mol |
| Exact Mass | 254.297351212 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 7.12 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| RefChem:1074759 |
| 8-Methylheptadecane |
| Heptadecane, 8-methyl- |
| 13287-23-5 |
| HEPTADECANE,8-METHYL- |
| 8-methylhep-tadecane |
| NSC158665 |
| SCHEMBL198892 |
| SCHEMBL2139902 |
| SCHEMBL3242534 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.9138 | 91.38% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5432 | 54.32% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9641 | 96.41% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6783 | 67.83% |
| P-glycoprotein inhibitior | - | 0.8853 | 88.53% |
| P-glycoprotein substrate | - | 0.8775 | 87.75% |
| CYP3A4 substrate | - | 0.7257 | 72.57% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9842 | 98.42% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.9483 | 94.83% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.6549 | 65.49% |
| CYP2C8 inhibition | - | 0.9872 | 98.72% |
| CYP inhibitory promiscuity | - | 0.7959 | 79.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | + | 0.9906 | 99.06% |
| Eye irritation | + | 0.9738 | 97.38% |
| Skin irritation | + | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6405 | 64.05% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7310 | 73.10% |
| skin sensitisation | + | 0.9268 | 92.68% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9086 | 90.86% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5373 | 53.73% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | - | 0.6162 | 61.62% |
| Androgen receptor binding | - | 0.8236 | 82.36% |
| Thyroid receptor binding | - | 0.5526 | 55.26% |
| Glucocorticoid receptor binding | - | 0.8363 | 83.63% |
| Aromatase binding | - | 0.7494 | 74.94% |
| PPAR gamma | - | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.9899 | 98.99% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7634 | 76.34% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.52% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.91% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.49% | 87.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.23% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.74% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.03% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.35% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.26% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.75% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.16% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.58% | 93.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.92% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.17% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.29% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.07% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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