Phenacyl 11-cycloheptyl-2-hydroxyundecanoate
| Internal ID | 21f69a42-9dfd-4e70-8522-3912c8319ef1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | phenacyl 11-cycloheptyl-2-hydroxyundecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O4/c27-24(26(29)30-21-25(28)23-18-12-8-13-19-23)20-14-5-3-1-2-4-9-15-22-16-10-6-7-11-17-22/h8,12-13,18-19,22,24,27H,1-7,9-11,14-17,20-21H2 |
| InChI Key | AREDOQGUDJBGRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9220 | 92.20% |
| Caco-2 | - | 0.7951 | 79.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9471 | 94.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9474 | 94.74% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6760 | 67.60% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7683 | 76.83% |
| CYP3A4 substrate | + | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8083 | 80.83% |
| CYP3A4 inhibition | - | 0.9360 | 93.60% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.8055 | 80.55% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.8730 | 87.30% |
| CYP2C8 inhibition | + | 0.5936 | 59.36% |
| CYP inhibitory promiscuity | - | 0.9490 | 94.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7392 | 73.92% |
| Eye corrosion | - | 0.9236 | 92.36% |
| Eye irritation | - | 0.5929 | 59.29% |
| Skin irritation | - | 0.7604 | 76.04% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3732 | 37.32% |
| Micronuclear | - | 0.9441 | 94.41% |
| Hepatotoxicity | - | 0.6540 | 65.40% |
| skin sensitisation | - | 0.8059 | 80.59% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6627 | 66.27% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7937 | 79.37% |
| Acute Oral Toxicity (c) | III | 0.6523 | 65.23% |
| Estrogen receptor binding | + | 0.5579 | 55.79% |
| Androgen receptor binding | - | 0.5585 | 55.85% |
| Thyroid receptor binding | - | 0.7064 | 70.64% |
| Glucocorticoid receptor binding | - | 0.5693 | 56.93% |
| Aromatase binding | - | 0.6163 | 61.63% |
| PPAR gamma | - | 0.6776 | 67.76% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8855 | 88.55% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.57% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.17% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.75% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.50% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.99% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.92% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.07% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.84% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.41% | 91.11% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 87.15% | 92.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.18% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.86% | 98.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.08% | 92.97% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.61% | 83.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.07% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.94% | 89.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.59% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.90% | 94.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.68% | 90.17% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.19% | 91.43% |
| 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 | 162904552 |
| LOTUS | LTS0004914 |
| wikiData | Q104917260 |