Methyl 3-hydroxy-2,8-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoate
| Internal ID | 404acc6a-e58a-4cf7-9ebf-de5d029224cd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | methyl 3-hydroxy-2,8-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O3/c1-18(12-6-4-7-14-20-15-8-5-9-16-20)13-10-11-17-21(23)19(2)22(24)25-3/h4-17,23H,1-3H3 |
| InChI Key | IGDYHMRRTTXPCY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24O3 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6512 | 65.12% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8001 | 80.01% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9570 | 95.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8657 | 86.57% |
| P-glycoprotein inhibitior | + | 0.5900 | 59.00% |
| P-glycoprotein substrate | - | 0.8395 | 83.95% |
| CYP3A4 substrate | + | 0.5189 | 51.89% |
| CYP2C9 substrate | - | 0.6034 | 60.34% |
| CYP2D6 substrate | - | 0.8979 | 89.79% |
| CYP3A4 inhibition | - | 0.9116 | 91.16% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9190 | 91.90% |
| CYP2C8 inhibition | - | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | - | 0.7153 | 71.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5127 | 51.27% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | - | 0.8609 | 86.09% |
| Eye irritation | - | 0.7123 | 71.23% |
| Skin irritation | - | 0.5176 | 51.76% |
| Skin corrosion | - | 0.9945 | 99.45% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8119 | 81.19% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5156 | 51.56% |
| skin sensitisation | + | 0.5343 | 53.43% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8106 | 81.06% |
| Acute Oral Toxicity (c) | III | 0.6519 | 65.19% |
| Estrogen receptor binding | + | 0.9060 | 90.60% |
| Androgen receptor binding | - | 0.5429 | 54.29% |
| Thyroid receptor binding | + | 0.6628 | 66.28% |
| Glucocorticoid receptor binding | + | 0.5704 | 57.04% |
| Aromatase binding | + | 0.8150 | 81.50% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9117 | 91.17% |
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 | 95.26% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.77% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.93% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.99% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.97% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.92% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.82% | 90.17% |
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 | 162938186 |
| LOTUS | LTS0254091 |
| wikiData | Q105112560 |