(1S,2E,4R,7Z,10S)-4,10-dimethyl-7-propan-2-ylcyclodeca-2,7-dien-1-ol
| Internal ID | afaaeca6-58e8-4977-870d-eda71cd16501 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1S,2E,4R,7Z,10S)-4,10-dimethyl-7-propan-2-ylcyclodeca-2,7-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h6,9-13,15-16H,5,7-8H2,1-4H3/b10-6+,14-9-/t12-,13+,15-/m1/s1 |
| InChI Key | BSRRJWBQIJEMIW-QYSXSQEUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8316 | 83.16% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4580 | 45.80% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7701 | 77.01% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.7844 | 78.44% |
| CYP3A4 substrate | - | 0.5677 | 56.77% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7278 | 72.78% |
| CYP3A4 inhibition | - | 0.8259 | 82.59% |
| CYP2C9 inhibition | - | 0.8298 | 82.98% |
| CYP2C19 inhibition | - | 0.8551 | 85.51% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.6194 | 61.94% |
| CYP2C8 inhibition | - | 0.9729 | 97.29% |
| CYP inhibitory promiscuity | - | 0.7952 | 79.52% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6168 | 61.68% |
| Eye corrosion | - | 0.8190 | 81.90% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | + | 0.6753 | 67.53% |
| Skin corrosion | - | 0.8748 | 87.48% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4934 | 49.34% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8569 | 85.69% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6830 | 68.30% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6630 | 66.30% |
| Acute Oral Toxicity (c) | III | 0.6557 | 65.57% |
| Estrogen receptor binding | - | 0.8892 | 88.92% |
| Androgen receptor binding | - | 0.8751 | 87.51% |
| Thyroid receptor binding | - | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | - | 0.6244 | 62.44% |
| Aromatase binding | - | 0.8253 | 82.53% |
| PPAR gamma | - | 0.8969 | 89.69% |
| Honey bee toxicity | - | 0.8977 | 89.77% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.31% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.64% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.80% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.77% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.15% | 97.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.83% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.14% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162817350 |
| LOTUS | LTS0029777 |
| wikiData | Q105101526 |