4-Methyl-2-(2,2,3-trimethyl-6-methylidenecyclohexyl)furan
| Internal ID | c09e3a66-71dc-42e8-a058-ff9eeda0cb8d |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 4-methyl-2-(2,2,3-trimethyl-6-methylidenecyclohexyl)furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-10-8-13(16-9-10)14-11(2)6-7-12(3)15(14,4)5/h8-9,12,14H,2,6-7H2,1,3-5H3 |
| InChI Key | JACIDLVKIKMHBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.7686 | 76.86% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3008 | 30.08% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.8362 | 83.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8415 | 84.15% |
| P-glycoprotein inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein substrate | - | 0.8924 | 89.24% |
| CYP3A4 substrate | - | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7172 | 71.72% |
| CYP3A4 inhibition | - | 0.8085 | 80.85% |
| CYP2C9 inhibition | - | 0.7253 | 72.53% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | + | 0.5708 | 57.08% |
| CYP2C8 inhibition | - | 0.8185 | 81.85% |
| CYP inhibitory promiscuity | + | 0.8016 | 80.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4200 | 42.00% |
| Eye corrosion | - | 0.9422 | 94.22% |
| Eye irritation | - | 0.8724 | 87.24% |
| Skin irritation | + | 0.5451 | 54.51% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4192 | 41.92% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.7263 | 72.63% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6923 | 69.23% |
| Acute Oral Toxicity (c) | III | 0.7691 | 76.91% |
| Estrogen receptor binding | - | 0.7162 | 71.62% |
| Androgen receptor binding | + | 0.5992 | 59.92% |
| Thyroid receptor binding | - | 0.6873 | 68.73% |
| Glucocorticoid receptor binding | - | 0.8437 | 84.37% |
| Aromatase binding | - | 0.6675 | 66.75% |
| PPAR gamma | - | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 94.95% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.42% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.68% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.33% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.59% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.89% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.11% | 93.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.51% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14489334 |
| LOTUS | LTS0215442 |
| wikiData | Q105123670 |