5-(3-Hydroxy-3-methylpent-4-enyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
| Internal ID | 8be363d7-6f71-4387-ba8b-ca6152a71bdd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-(3-hydroxy-3-methylpent-4-enyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-6-15(5,17)10-7-12-11(2)13(16)8-9-14(12,3)4/h6,8-9,12,17H,1-2,7,10H2,3-5H3 |
| InChI Key | ZDSWZDUWGQSTNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6203 | 62.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6817 | 68.17% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7586 | 75.86% |
| P-glycoprotein inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein substrate | - | 0.8734 | 87.34% |
| CYP3A4 substrate | + | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.7032 | 70.32% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | - | 0.8903 | 89.03% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.8742 | 87.42% |
| CYP2C8 inhibition | - | 0.7682 | 76.82% |
| CYP inhibitory promiscuity | - | 0.8759 | 87.59% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | - | 0.8760 | 87.60% |
| Skin irritation | + | 0.7050 | 70.50% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6176 | 61.76% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | + | 0.9040 | 90.40% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4799 | 47.99% |
| Acute Oral Toxicity (c) | III | 0.8564 | 85.64% |
| Estrogen receptor binding | - | 0.6293 | 62.93% |
| Androgen receptor binding | - | 0.6672 | 66.72% |
| Thyroid receptor binding | - | 0.6168 | 61.68% |
| Glucocorticoid receptor binding | + | 0.5898 | 58.98% |
| Aromatase binding | - | 0.6521 | 65.21% |
| PPAR gamma | + | 0.5304 | 53.04% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9271 | 92.71% |
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 |
|---|---|---|---|---|
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.29% | 90.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.94% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.29% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.30% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.15% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14844716 |
| LOTUS | LTS0141749 |
| wikiData | Q105372688 |