8-(3-Hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-6-methyloct-5-en-2-one
| Internal ID | d7df9ded-2667-491f-b424-331958cc37cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 8-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-6-methyloct-5-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O2/c1-13(7-6-8-15(3)19)9-11-16-14(2)10-12-17(20)18(16,4)5/h7,16-17,20H,2,6,8-12H2,1,3-5H3 |
| InChI Key | AXTSIJIRCLEZEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7018 | 70.18% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7783 | 77.83% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8539 | 85.39% |
| P-glycoprotein inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein substrate | - | 0.8305 | 83.05% |
| CYP3A4 substrate | + | 0.5850 | 58.50% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | - | 0.7432 | 74.32% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.7833 | 78.33% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.8656 | 86.56% |
| CYP2C8 inhibition | - | 0.7675 | 76.75% |
| CYP inhibitory promiscuity | - | 0.8660 | 86.60% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | - | 0.7863 | 78.63% |
| Skin irritation | + | 0.6157 | 61.57% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5585 | 55.85% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7829 | 78.29% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.8419 | 84.19% |
| Estrogen receptor binding | - | 0.6112 | 61.12% |
| Androgen receptor binding | - | 0.6917 | 69.17% |
| Thyroid receptor binding | - | 0.5752 | 57.52% |
| Glucocorticoid receptor binding | + | 0.6688 | 66.88% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5575 | 55.75% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.78% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.57% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.21% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.55% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.37% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.14% | 94.33% |
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 | 74051804 |
| LOTUS | LTS0037405 |
| wikiData | Q104920792 |