(1S,2E,6R,7E,9S)-6-(2-hydroxypropan-2-yl)-3,9-dimethylcyclodeca-2,7-dien-1-ol
| Internal ID | 5dd4266f-4c8e-46e0-935c-b8a30fd529e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1S,2E,6R,7E,9S)-6-(2-hydroxypropan-2-yl)-3,9-dimethylcyclodeca-2,7-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-11-5-7-13(15(3,4)17)8-6-12(2)10-14(16)9-11/h5,7,10-11,13-14,16-17H,6,8-9H2,1-4H3/b7-5+,12-10+/t11-,13+,14+/m1/s1 |
| InChI Key | OILIIWQLXDSNNC-RUBLBWJUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8300 | 83.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4734 | 47.34% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8490 | 84.90% |
| P-glycoprotein inhibitior | - | 0.9412 | 94.12% |
| P-glycoprotein substrate | - | 0.8007 | 80.07% |
| CYP3A4 substrate | + | 0.5244 | 52.44% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7641 | 76.41% |
| CYP3A4 inhibition | - | 0.8559 | 85.59% |
| CYP2C9 inhibition | - | 0.8189 | 81.89% |
| CYP2C19 inhibition | - | 0.7656 | 76.56% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.7288 | 72.88% |
| CYP2C8 inhibition | - | 0.7720 | 77.20% |
| CYP inhibitory promiscuity | - | 0.8344 | 83.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.5944 | 59.44% |
| Eye corrosion | - | 0.9453 | 94.53% |
| Eye irritation | - | 0.7689 | 76.89% |
| Skin irritation | + | 0.6092 | 60.92% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4584 | 45.84% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5075 | 50.75% |
| skin sensitisation | + | 0.7671 | 76.71% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8425 | 84.25% |
| Acute Oral Toxicity (c) | III | 0.8182 | 81.82% |
| Estrogen receptor binding | - | 0.8611 | 86.11% |
| Androgen receptor binding | - | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.5794 | 57.94% |
| Glucocorticoid receptor binding | - | 0.6260 | 62.60% |
| Aromatase binding | - | 0.8556 | 85.56% |
| PPAR gamma | - | 0.7021 | 70.21% |
| Honey bee toxicity | - | 0.9056 | 90.56% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7692 | 76.92% |
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 | 97.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.89% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.54% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.22% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.10% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155565947 |
| LOTUS | LTS0229956 |
| wikiData | Q105192559 |