3-Hydroxy-2-(2-hydroxy-4-methylcyclohex-3-en-1-yl)-6-methylhept-1-en-4-one
| Internal ID | 096359a5-fd1d-4f89-8a30-2b202dfd4fef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-hydroxy-2-(2-hydroxy-4-methylcyclohex-3-en-1-yl)-6-methylhept-1-en-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9(2)7-14(17)15(18)11(4)12-6-5-10(3)8-13(12)16/h8-9,12-13,15-16,18H,4-7H2,1-3H3 |
| InChI Key | QEYJGNKSTHKQTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8156 | 81.56% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein substrate | - | 0.8126 | 81.26% |
| CYP3A4 substrate | - | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7752 | 77.52% |
| CYP3A4 inhibition | - | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.7579 | 75.79% |
| CYP2C19 inhibition | - | 0.7438 | 74.38% |
| CYP2D6 inhibition | - | 0.7923 | 79.23% |
| CYP1A2 inhibition | - | 0.7344 | 73.44% |
| CYP2C8 inhibition | - | 0.8975 | 89.75% |
| CYP inhibitory promiscuity | - | 0.7270 | 72.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8550 | 85.50% |
| Carcinogenicity (trinary) | Non-required | 0.6788 | 67.88% |
| Eye corrosion | - | 0.9435 | 94.35% |
| Eye irritation | - | 0.8536 | 85.36% |
| Skin irritation | - | 0.5272 | 52.72% |
| Skin corrosion | - | 0.8494 | 84.94% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6765 | 67.65% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5146 | 51.46% |
| skin sensitisation | + | 0.6770 | 67.70% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6480 | 64.80% |
| Acute Oral Toxicity (c) | III | 0.6650 | 66.50% |
| Estrogen receptor binding | - | 0.5866 | 58.66% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5789 | 57.89% |
| Glucocorticoid receptor binding | + | 0.7790 | 77.90% |
| Aromatase binding | - | 0.7072 | 70.72% |
| PPAR gamma | - | 0.6231 | 62.31% |
| Honey bee toxicity | - | 0.9307 | 93.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9611 | 96.11% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.93% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.57% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.68% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.41% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.36% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.28% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.70% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.75% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.15% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10332458 |
| LOTUS | LTS0078010 |
| wikiData | Q104195755 |