(5E,11R)-4,4,11-trimethyl-7-methylidenecycloundec-5-en-1-one
| Internal ID | 903ad1df-88d2-4f23-a012-c03190ba570c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5E,11R)-4,4,11-trimethyl-7-methylidenecycloundec-5-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h8,10,13H,1,5-7,9,11H2,2-4H3/b10-8+/t13-/m1/s1 |
| InChI Key | FQPYASKSBPFKKK-AORWBKJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.9126 | 91.26% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4958 | 49.58% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | - | 0.3740 | 37.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5298 | 52.98% |
| P-glycoprotein inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein substrate | - | 0.9207 | 92.07% |
| CYP3A4 substrate | + | 0.5468 | 54.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.7483 | 74.83% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.6517 | 65.17% |
| CYP2C8 inhibition | - | 0.8979 | 89.79% |
| CYP inhibitory promiscuity | - | 0.8963 | 89.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5241 | 52.41% |
| Eye corrosion | - | 0.8987 | 89.87% |
| Eye irritation | + | 0.8891 | 88.91% |
| Skin irritation | + | 0.6816 | 68.16% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | - | 0.7970 | 79.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4801 | 48.01% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6463 | 64.63% |
| skin sensitisation | + | 0.8931 | 89.31% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6085 | 60.85% |
| Acute Oral Toxicity (c) | III | 0.6574 | 65.74% |
| Estrogen receptor binding | - | 0.9247 | 92.47% |
| Androgen receptor binding | - | 0.7604 | 76.04% |
| Thyroid receptor binding | - | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | - | 0.6380 | 63.80% |
| Aromatase binding | - | 0.7999 | 79.99% |
| PPAR gamma | - | 0.7207 | 72.07% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.58% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.65% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.37% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.79% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162890358 |
| LOTUS | LTS0035391 |
| wikiData | Q104999780 |