3-Methylcyclopentadecanone
| Internal ID | 0e469577-0237-4426-8a4a-402e7b5a54a4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 3-methylcyclopentadecan-1-one |
| SMILES (Canonical) | CC1CCCCCCCCCCCCC(=O)C1 |
| SMILES (Isomeric) | CC1CCCCCCCCCCCCC(=O)C1 |
| InChI | InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3 |
| InChI Key | ALHUZKCOMYUFRB-UHFFFAOYSA-N |
| Popularity | 354 references in papers |
| Molecular Formula | C16H30O |
| Molecular Weight | 238.41 g/mol |
| Exact Mass | 238.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 3-Methylcyclopentadecanone |
| 541-91-3 |
| 3-Methylcyclopentadecan-1-one |
| MUSKONE |
| Methylexaltone |
| Cyclopentadecanone, 3-methyl- |
| Moschus ketone |
| dl-muscone |
| 3-Methyl-1-cyclopentadecanone |
| 5-Methyl-1-cyclopentadecanone |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.9045 | 90.45% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5939 | 59.39% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9595 | 95.95% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6994 | 69.94% |
| P-glycoprotein inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein substrate | - | 0.9619 | 96.19% |
| CYP3A4 substrate | - | 0.6402 | 64.02% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.9860 | 98.60% |
| CYP2C9 inhibition | - | 0.9277 | 92.77% |
| CYP2C19 inhibition | - | 0.9634 | 96.34% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | - | 0.7128 | 71.28% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.9790 | 97.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7040 | 70.40% |
| Eye corrosion | + | 0.9739 | 97.39% |
| Eye irritation | + | 0.9662 | 96.62% |
| Skin irritation | + | 0.9100 | 91.00% |
| Skin corrosion | + | 0.5685 | 56.85% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6091 | 60.91% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.8053 | 80.53% |
| skin sensitisation | + | 0.7350 | 73.50% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.7614 | 76.14% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.4794 | 47.94% |
| Acute Oral Toxicity (c) | III | 0.8524 | 85.24% |
| Estrogen receptor binding | - | 0.8757 | 87.57% |
| Androgen receptor binding | - | 0.8807 | 88.07% |
| Thyroid receptor binding | - | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | - | 0.8174 | 81.74% |
| Aromatase binding | - | 0.7948 | 79.48% |
| PPAR gamma | - | 0.6834 | 68.34% |
| Honey bee toxicity | - | 0.9587 | 95.87% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7032 | 70.32% |
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 | 94.08% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.63% | 96.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 84.55% | 99.29% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.55% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.51% | 97.05% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.95% | 95.27% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.62% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10947 |
| LOTUS | LTS0248967 |
| wikiData | Q416022 |