4,10-Dimethyl-11-methylidenetricyclo[5.3.1.01,5]undec-4-ene
| Internal ID | 8e6359ea-9a61-4b29-8c84-47a3370eb275 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 4,10-dimethyl-11-methylidenetricyclo[5.3.1.01,5]undec-4-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20/c1-9-6-7-14-10(2)4-5-12(11(14)3)8-13(9)14/h10,12H,3-8H2,1-2H3 |
| InChI Key | XCSNBFJLRDSMQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20 |
| Molecular Weight | 188.31 g/mol |
| Exact Mass | 188.156500638 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,10-Dimethyl-11-methylidenetricyclo[5.3.1.01,5]undec-4-ene](https://plantaedb.com/storage/docs/compounds/2023/11/410-dimethyl-11-methylidenetricyclo531015undec-4-ene.jpg "2D Structure of 4,10-Dimethyl-11-methylidenetricyclo[5.3.1.01,5]undec-4-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8128 | 81.28% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.8263 | 82.63% |
| OATP2B1 inhibitior | - | 0.8419 | 84.19% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | - | 0.9084 | 90.84% |
| P-glycoprotein substrate | - | 0.8768 | 87.68% |
| CYP3A4 substrate | + | 0.5207 | 52.07% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7518 | 75.18% |
| CYP3A4 inhibition | - | 0.8880 | 88.80% |
| CYP2C9 inhibition | - | 0.7668 | 76.68% |
| CYP2C19 inhibition | - | 0.7385 | 73.85% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.7123 | 71.23% |
| CYP2C8 inhibition | - | 0.7319 | 73.19% |
| CYP inhibitory promiscuity | - | 0.7735 | 77.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4523 | 45.23% |
| Eye corrosion | - | 0.9027 | 90.27% |
| Eye irritation | + | 0.8784 | 87.84% |
| Skin irritation | - | 0.5315 | 53.15% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3968 | 39.68% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6469 | 64.69% |
| skin sensitisation | + | 0.8134 | 81.34% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5850 | 58.50% |
| Acute Oral Toxicity (c) | III | 0.8332 | 83.32% |
| Estrogen receptor binding | - | 0.9368 | 93.68% |
| Androgen receptor binding | - | 0.5155 | 51.55% |
| Thyroid receptor binding | - | 0.7371 | 73.71% |
| Glucocorticoid receptor binding | - | 0.8732 | 87.32% |
| Aromatase binding | - | 0.8165 | 81.65% |
| PPAR gamma | - | 0.8241 | 82.41% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7634 | 76.34% |
| 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 | 90.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.73% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.39% | 93.40% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.26% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.51% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.28% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.10% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.01% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163006075 |
| LOTUS | LTS0237617 |
| wikiData | Q105325387 |