(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-ol
| Internal ID | bbb0e17b-874a-4890-a2cc-9e7963fbc438 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO/c1-16(19)11-8-6-4-2-3-5-7-9-12-17-13-10-14-18-15-17/h3-7,9-10,13-16,19H,2,8,11-12H2,1H3/b5-3+,6-4+,9-7+/t16-/m0/s1 |
| InChI Key | RPLHIGRAZKLWET-QZJCVHHSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H23NO |
| Molecular Weight | 257.37 g/mol |
| Exact Mass | 257.177964357 g/mol |
| Topological Polar Surface Area (TPSA) | 33.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8404 | 84.04% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4283 | 42.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6020 | 60.20% |
| P-glycoprotein inhibitior | - | 0.8914 | 89.14% |
| P-glycoprotein substrate | - | 0.7157 | 71.57% |
| CYP3A4 substrate | - | 0.5878 | 58.78% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.7401 | 74.01% |
| CYP3A4 inhibition | + | 0.5529 | 55.29% |
| CYP2C9 inhibition | - | 0.7330 | 73.30% |
| CYP2C19 inhibition | - | 0.6838 | 68.38% |
| CYP2D6 inhibition | - | 0.8687 | 86.87% |
| CYP1A2 inhibition | + | 0.5344 | 53.44% |
| CYP2C8 inhibition | - | 0.8052 | 80.52% |
| CYP inhibitory promiscuity | - | 0.8093 | 80.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.7065 | 70.65% |
| Eye corrosion | - | 0.8320 | 83.20% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | + | 0.7191 | 71.91% |
| Skin corrosion | - | 0.7807 | 78.07% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7440 | 74.40% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6057 | 60.57% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5077 | 50.77% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8383 | 83.83% |
| Acute Oral Toxicity (c) | III | 0.6411 | 64.11% |
| Estrogen receptor binding | + | 0.5829 | 58.29% |
| Androgen receptor binding | - | 0.8882 | 88.82% |
| Thyroid receptor binding | + | 0.6009 | 60.09% |
| Glucocorticoid receptor binding | - | 0.6214 | 62.14% |
| Aromatase binding | + | 0.5295 | 52.95% |
| PPAR gamma | + | 0.6536 | 65.36% |
| Honey bee toxicity | - | 0.9540 | 95.40% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5660 | 56.60% |
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 | 96.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.99% | 94.73% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.87% | 91.23% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 87.53% | 91.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.21% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.04% | 93.81% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.92% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.37% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10355123 |
| LOTUS | LTS0200861 |
| wikiData | Q105242756 |