3-Methyl-8-phenylocta-5,7-dien-2-ol
| Internal ID | 88d26c1a-a30b-44d8-b114-550f62f775ee |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-methyl-8-phenylocta-5,7-dien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-13(14(2)16)9-5-3-6-10-15-11-7-4-8-12-15/h3-8,10-14,16H,9H2,1-2H3 |
| InChI Key | ARROMLOSFCWJKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.9199 | 91.99% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4455 | 44.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6827 | 68.27% |
| P-glycoprotein inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein substrate | - | 0.9317 | 93.17% |
| CYP3A4 substrate | - | 0.7017 | 70.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6918 | 69.18% |
| CYP3A4 inhibition | - | 0.8582 | 85.82% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.6896 | 68.96% |
| CYP2D6 inhibition | - | 0.7930 | 79.30% |
| CYP1A2 inhibition | - | 0.5669 | 56.69% |
| CYP2C8 inhibition | - | 0.8711 | 87.11% |
| CYP inhibitory promiscuity | - | 0.7422 | 74.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5358 | 53.58% |
| Carcinogenicity (trinary) | Non-required | 0.7128 | 71.28% |
| Eye corrosion | + | 0.5880 | 58.80% |
| Eye irritation | - | 0.8321 | 83.21% |
| Skin irritation | + | 0.7265 | 72.65% |
| Skin corrosion | + | 0.5195 | 51.95% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6519 | 65.19% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5805 | 58.05% |
| skin sensitisation | + | 0.9603 | 96.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7297 | 72.97% |
| Acute Oral Toxicity (c) | III | 0.7963 | 79.63% |
| Estrogen receptor binding | - | 0.7558 | 75.58% |
| Androgen receptor binding | - | 0.6654 | 66.54% |
| Thyroid receptor binding | - | 0.6888 | 68.88% |
| Glucocorticoid receptor binding | - | 0.7459 | 74.59% |
| Aromatase binding | - | 0.6128 | 61.28% |
| PPAR gamma | - | 0.6695 | 66.95% |
| Honey bee toxicity | - | 0.9598 | 95.98% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9595 | 95.95% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.57% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.02% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.91% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.13% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.16% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.84% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163028710 |
| LOTUS | LTS0211234 |
| wikiData | Q104917531 |