Hydroxymuscopyridine A
| Internal ID | 946f2c4a-7883-4bb6-9f1a-4d716b88d8e0 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 10-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NO/c1-13-8-5-3-2-4-6-11-16(18)15-10-7-9-14(12-13)17-15/h7,9-10,13,16,18H,2-6,8,11-12H2,1H3 |
| InChI Key | FPDSMLMTMDHJQT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25NO |
| Molecular Weight | 247.38 g/mol |
| Exact Mass | 247.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 33.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| Hydroxymuscopyridine A |
| DTXSID801008774 |
| 10-methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8452 | 84.52% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4136 | 41.36% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9574 | 95.74% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8434 | 84.34% |
| P-glycoprotein inhibitior | - | 0.9496 | 94.96% |
| P-glycoprotein substrate | - | 0.7676 | 76.76% |
| CYP3A4 substrate | - | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.7186 | 71.86% |
| CYP3A4 inhibition | - | 0.9346 | 93.46% |
| CYP2C9 inhibition | - | 0.9446 | 94.46% |
| CYP2C19 inhibition | - | 0.7541 | 75.41% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.5919 | 59.19% |
| CYP2C8 inhibition | - | 0.6409 | 64.09% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7500 | 75.00% |
| Eye corrosion | - | 0.9344 | 93.44% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | + | 0.5799 | 57.99% |
| Skin corrosion | - | 0.6476 | 64.76% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3982 | 39.82% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7002 | 70.02% |
| skin sensitisation | - | 0.7297 | 72.97% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6333 | 63.33% |
| Acute Oral Toxicity (c) | III | 0.7621 | 76.21% |
| Estrogen receptor binding | - | 0.5632 | 56.32% |
| Androgen receptor binding | - | 0.7655 | 76.55% |
| Thyroid receptor binding | + | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.5894 | 58.94% |
| Aromatase binding | - | 0.8719 | 87.19% |
| PPAR gamma | - | 0.6718 | 67.18% |
| Honey bee toxicity | - | 0.9823 | 98.23% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8327 | 83.27% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.25% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.76% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.48% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.49% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 184938 |
| LOTUS | LTS0003266 |
| wikiData | Q83005350 |