(5R,7R)-5-methylheptadecan-7-ol
| Internal ID | 72113e54-9004-46a9-958e-77b1f28facd6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (5R,7R)-5-methylheptadecan-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H38O/c1-4-6-8-9-10-11-12-13-15-18(19)16-17(3)14-7-5-2/h17-19H,4-16H2,1-3H3/t17-,18-/m1/s1 |
| InChI Key | USIXJKQFSXJELX-QZTJIDSGSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H38O |
| Molecular Weight | 270.50 g/mol |
| Exact Mass | 270.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.8698 | 86.98% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4190 | 41.90% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6049 | 60.49% |
| P-glycoprotein inhibitior | - | 0.8723 | 87.23% |
| P-glycoprotein substrate | - | 0.7628 | 76.28% |
| CYP3A4 substrate | - | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.6696 | 66.96% |
| CYP3A4 inhibition | - | 0.9383 | 93.83% |
| CYP2C9 inhibition | - | 0.8675 | 86.75% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | + | 0.5926 | 59.26% |
| CYP2C8 inhibition | - | 0.9556 | 95.56% |
| CYP inhibitory promiscuity | - | 0.8437 | 84.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.7419 | 74.19% |
| Eye corrosion | + | 0.7963 | 79.63% |
| Eye irritation | + | 0.7428 | 74.28% |
| Skin irritation | + | 0.5221 | 52.21% |
| Skin corrosion | - | 0.9020 | 90.20% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5781 | 57.81% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6061 | 60.61% |
| skin sensitisation | + | 0.9434 | 94.34% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.9263 | 92.63% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4873 | 48.73% |
| Acute Oral Toxicity (c) | III | 0.8406 | 84.06% |
| Estrogen receptor binding | - | 0.5244 | 52.44% |
| Androgen receptor binding | - | 0.7618 | 76.18% |
| Thyroid receptor binding | + | 0.5978 | 59.78% |
| Glucocorticoid receptor binding | - | 0.7364 | 73.64% |
| Aromatase binding | - | 0.7415 | 74.15% |
| PPAR gamma | - | 0.5857 | 58.57% |
| Honey bee toxicity | - | 0.9891 | 98.91% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5165 | 51.65% |
| Fish aquatic toxicity | + | 0.7539 | 75.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.47% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.36% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.11% | 93.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.39% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.46% | 98.35% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.40% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.04% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.66% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.66% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.52% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.19% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.26% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.29% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.25% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.08% | 90.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.15% | 98.03% |
| CHEMBL268 | P43235 | Cathepsin K | 80.95% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.19% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56642099 |
| LOTUS | LTS0060764 |
| wikiData | Q105278226 |