3,3-Dimethyl-6,10-dimethylidenecycloundecene
| Internal ID | 94b94f56-97be-4159-8359-7ef7144a3a7f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,3-dimethyl-6,10-dimethylidenecycloundecene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,11H,1-2,5,7-10,12H2,3-4H3 |
| InChI Key | UTWPATKJYLKCTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.9411 | 94.11% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6809 | 68.09% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8693 | 86.93% |
| P-glycoprotein inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein substrate | - | 0.9514 | 95.14% |
| CYP3A4 substrate | - | 0.5747 | 57.47% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.9114 | 91.14% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.7884 | 78.84% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.7461 | 74.61% |
| CYP2C8 inhibition | - | 0.9032 | 90.32% |
| CYP inhibitory promiscuity | - | 0.8093 | 80.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Warning | 0.5032 | 50.32% |
| Eye corrosion | - | 0.6059 | 60.59% |
| Eye irritation | + | 0.9468 | 94.68% |
| Skin irritation | + | 0.5964 | 59.64% |
| Skin corrosion | - | 0.9865 | 98.65% |
| Ames mutagenesis | - | 0.7695 | 76.95% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7241 | 72.41% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6741 | 67.41% |
| skin sensitisation | + | 0.9115 | 91.15% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.8113 | 81.13% |
| Estrogen receptor binding | - | 0.8774 | 87.74% |
| Androgen receptor binding | - | 0.8923 | 89.23% |
| Thyroid receptor binding | - | 0.7275 | 72.75% |
| Glucocorticoid receptor binding | - | 0.7355 | 73.55% |
| Aromatase binding | - | 0.7058 | 70.58% |
| PPAR gamma | - | 0.7033 | 70.33% |
| Honey bee toxicity | - | 0.9229 | 92.29% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.07% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.48% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.86% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.59% | 98.95% |
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 | 163045512 |
| LOTUS | LTS0110386 |
| wikiData | Q105279144 |