Hydroxymuscopyridine B
| Internal ID | 88f536fe-1075-4ab5-be82-0be3b13e077d |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-2-ol |
| SMILES (Canonical) | CC1CCCCCCCCC2=NC(=CC=C2)C1O |
| SMILES (Isomeric) | CC1CCCCCCCCC2=NC(=CC=C2)C1O |
| InChI | InChI=1S/C16H25NO/c1-13-9-6-4-2-3-5-7-10-14-11-8-12-15(17-14)16(13)18/h8,11-13,16,18H,2-7,9-10H2,1H3 |
| InChI Key | XEKNCTZVXNUNGM-UHFFFAOYSA-N |
| Popularity | 0 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 B |
| DTXSID501008775 |
| 3-methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8590 | 85.90% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4255 | 42.55% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9652 | 96.52% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8256 | 82.56% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.8644 | 86.44% |
| CYP3A4 substrate | - | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.7186 | 71.86% |
| CYP3A4 inhibition | - | 0.9166 | 91.66% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.7006 | 70.06% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | + | 0.5460 | 54.60% |
| CYP2C8 inhibition | - | 0.6986 | 69.86% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7465 | 74.65% |
| Eye corrosion | - | 0.9315 | 93.15% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | + | 0.5429 | 54.29% |
| Skin corrosion | - | 0.6385 | 63.85% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4329 | 43.29% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6407 | 64.07% |
| skin sensitisation | - | 0.7051 | 70.51% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8502 | 85.02% |
| Acute Oral Toxicity (c) | III | 0.6936 | 69.36% |
| Estrogen receptor binding | - | 0.5922 | 59.22% |
| Androgen receptor binding | - | 0.7447 | 74.47% |
| Thyroid receptor binding | - | 0.5118 | 51.18% |
| Glucocorticoid receptor binding | + | 0.5808 | 58.08% |
| Aromatase binding | - | 0.9011 | 90.11% |
| PPAR gamma | - | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.9813 | 98.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4776 | 47.76% |
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 | 94.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.70% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.92% | 83.82% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.64% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.43% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 184939 |
| LOTUS | LTS0133134 |
| wikiData | Q83005351 |