1,5-Dimethyl-8-propan-2-ylcyclodeca-1,6-diene
| Internal ID | 50605f1d-eda3-4655-91c0-369e1254fc58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | 1,5-dimethyl-8-propan-2-ylcyclodeca-1,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12,14-15H,5,7-8,10H2,1-4H3 |
| InChI Key | KLARGZPOVSQLFM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26 |
| Molecular Weight | 206.37 g/mol |
| Exact Mass | 206.203450829 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9183 | 91.83% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4255 | 42.55% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9646 | 96.46% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7696 | 76.96% |
| P-glycoprotein inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein substrate | - | 0.8579 | 85.79% |
| CYP3A4 substrate | - | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9515 | 95.15% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.8447 | 84.47% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | - | 0.9107 | 91.07% |
| CYP inhibitory promiscuity | - | 0.7471 | 74.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Warning | 0.4922 | 49.22% |
| Eye corrosion | + | 0.5247 | 52.47% |
| Eye irritation | - | 0.5272 | 52.72% |
| Skin irritation | + | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3659 | 36.59% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6050 | 60.50% |
| skin sensitisation | + | 0.9263 | 92.63% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7721 | 77.21% |
| Acute Oral Toxicity (c) | III | 0.7428 | 74.28% |
| Estrogen receptor binding | - | 0.9702 | 97.02% |
| Androgen receptor binding | - | 0.8349 | 83.49% |
| Thyroid receptor binding | - | 0.7067 | 70.67% |
| Glucocorticoid receptor binding | - | 0.7411 | 74.11% |
| Aromatase binding | - | 0.9172 | 91.72% |
| PPAR gamma | - | 0.8915 | 89.15% |
| Honey bee toxicity | - | 0.8868 | 88.68% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.48% | 97.25% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.57% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.49% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.26% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.79% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.61% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.73% | 100.00% |
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 | 162964610 |
| LOTUS | LTS0246012 |
| wikiData | Q105142486 |