beta-Ionylideneethanol
| Internal ID | 9323912e-809e-4572-8795-999b48ddb9d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dien-1-ol |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CCO)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)C=CC(=CCO)C |
| InChI | InChI=1S/C15H24O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,16H,5-6,10-11H2,1-4H3 |
| InChI Key | VSMDCVLKAAVJFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dien-1-ol |
| AKOS030254415 |
| FT-0670405 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.9598 | 95.98% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | - | 0.5157 | 51.57% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5303 | 53.03% |
| P-glycoprotein inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein substrate | - | 0.9288 | 92.88% |
| CYP3A4 substrate | + | 0.5282 | 52.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.8420 | 84.20% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.8337 | 83.37% |
| CYP inhibitory promiscuity | - | 0.7388 | 73.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.8866 | 88.66% |
| Eye irritation | - | 0.5211 | 52.11% |
| Skin irritation | + | 0.6201 | 62.01% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | + | 0.5872 | 58.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4698 | 46.98% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8359 | 83.59% |
| skin sensitisation | + | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6706 | 67.06% |
| Acute Oral Toxicity (c) | III | 0.8739 | 87.39% |
| Estrogen receptor binding | - | 0.8290 | 82.90% |
| Androgen receptor binding | - | 0.6971 | 69.71% |
| Thyroid receptor binding | - | 0.6702 | 67.02% |
| Glucocorticoid receptor binding | - | 0.7671 | 76.71% |
| Aromatase binding | - | 0.7246 | 72.46% |
| PPAR gamma | - | 0.5328 | 53.28% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 94.64% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.80% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.70% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.55% | 89.63% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.00% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.88% | 91.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.63% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.67% | 95.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.09% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.63% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.44% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.93% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.69% | 95.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53425840 |
| LOTUS | LTS0185617 |
| wikiData | Q105292350 |