5-(5-Hydroxy-2,6,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)penta-2,4-dienoic acid
| Internal ID | edca6082-cc30-4649-8770-03754b0aa75d |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 5-(5-hydroxy-2,6,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,12-13,18,21H,10H2,1-3H3,(H,19,20) |
| InChI Key | LPDVNGOVYMGORG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O3 |
| Molecular Weight | 286.40 g/mol |
| Exact Mass | 286.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7177 | 71.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7642 | 76.42% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4754 | 47.54% |
| P-glycoprotein inhibitior | - | 0.9298 | 92.98% |
| P-glycoprotein substrate | - | 0.7379 | 73.79% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.8569 | 85.69% |
| CYP2C9 inhibition | - | 0.6411 | 64.11% |
| CYP2C19 inhibition | - | 0.7630 | 76.30% |
| CYP2D6 inhibition | - | 0.8417 | 84.17% |
| CYP1A2 inhibition | + | 0.6557 | 65.57% |
| CYP2C8 inhibition | - | 0.6966 | 69.66% |
| CYP inhibitory promiscuity | - | 0.7266 | 72.66% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8061 | 80.61% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9706 | 97.06% |
| Skin irritation | - | 0.5311 | 53.11% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6720 | 67.20% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5448 | 54.48% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8684 | 86.84% |
| Acute Oral Toxicity (c) | III | 0.5816 | 58.16% |
| Estrogen receptor binding | + | 0.5420 | 54.20% |
| Androgen receptor binding | + | 0.7296 | 72.96% |
| Thyroid receptor binding | + | 0.5810 | 58.10% |
| Glucocorticoid receptor binding | - | 0.7195 | 71.95% |
| Aromatase binding | - | 0.6153 | 61.53% |
| PPAR gamma | - | 0.5059 | 50.59% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.04% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.30% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.82% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.01% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.52% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.15% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.70% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.23% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.13% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.41% | 93.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.06% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 192676 |
| LOTUS | LTS0187323 |
| wikiData | Q105155128 |