1,2-Dimethyl-2-(4-methylphenyl)bicyclo[3.1.0]hexane
| Internal ID | c2933093-269b-4a95-b1a4-b6ff64b9c0e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,2-dimethyl-2-(4-methylphenyl)bicyclo[3.1.0]hexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20/c1-11-4-6-12(7-5-11)14(2)9-8-13-10-15(13,14)3/h4-7,13H,8-10H2,1-3H3 |
| InChI Key | BVDFPENTKNQHAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20 |
| Molecular Weight | 200.32 g/mol |
| Exact Mass | 200.156500638 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,2-Dimethyl-2-(4-methylphenyl)bicyclo[3.1.0]hexane](https://plantaedb.com/storage/docs/compounds/2023/11/12-dimethyl-2-4-methylphenylbicyclo310hexane.jpg "2D Structure of 1,2-Dimethyl-2-(4-methylphenyl)bicyclo[3.1.0]hexane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9594 | 95.94% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.5628 | 56.28% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9455 | 94.55% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7156 | 71.56% |
| P-glycoprotein inhibitior | - | 0.9730 | 97.30% |
| P-glycoprotein substrate | - | 0.9229 | 92.29% |
| CYP3A4 substrate | - | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 0.6220 | 62.20% |
| CYP2D6 substrate | + | 0.3775 | 37.75% |
| CYP3A4 inhibition | - | 0.8796 | 87.96% |
| CYP2C9 inhibition | - | 0.8390 | 83.90% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.8456 | 84.56% |
| CYP2C8 inhibition | - | 0.8473 | 84.73% |
| CYP inhibitory promiscuity | - | 0.6350 | 63.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.3792 | 37.92% |
| Eye corrosion | - | 0.9319 | 93.19% |
| Eye irritation | - | 0.5884 | 58.84% |
| Skin irritation | - | 0.6601 | 66.01% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3865 | 38.65% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | + | 0.5275 | 52.75% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4935 | 49.35% |
| Acute Oral Toxicity (c) | IV | 0.4376 | 43.76% |
| Estrogen receptor binding | + | 0.5385 | 53.85% |
| Androgen receptor binding | + | 0.5227 | 52.27% |
| Thyroid receptor binding | - | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | - | 0.8595 | 85.95% |
| Aromatase binding | - | 0.6308 | 63.08% |
| PPAR gamma | - | 0.6218 | 62.18% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.08% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.85% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.40% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.95% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.51% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.23% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 73831677 |
| LOTUS | LTS0140825 |
| wikiData | Q104946461 |