Osmanicin
| Internal ID | 1e78595c-f233-4605-bc15-94f17a4d079d |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | (1'S,5S,7'S,9'S,10'S,13'S,14'S)-14'-hydroxy-9',10'-dimethylspiro[2,3-dihydro-1H-cyclopenta[b]pyridine-5,8'-2-oxa-4-azatetracyclo[9.2.1.04,13.07,12]tetradec-11-ene]-3',4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O4/c1-9-10(2)21(6-3-12-16(21)13(24)4-7-22-12)11-5-8-23-17-15(11)14(9)18(25)19(17)27-20(23)26/h3,6,9-11,17-19,22,25H,4-5,7-8H2,1-2H3/t9-,10-,11+,17-,18-,19-,21-/m0/s1 |
| InChI Key | FPMLMLWLMAKFIJ-SWBPKDHJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24N2O4 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8109 | 81.09% |
| Caco-2 | - | 0.5713 | 57.13% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5637 | 56.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8349 | 83.49% |
| BSEP inhibitior | - | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.7514 | 75.14% |
| P-glycoprotein substrate | + | 0.6134 | 61.34% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.8184 | 81.84% |
| CYP2C9 inhibition | - | 0.7759 | 77.59% |
| CYP2C19 inhibition | - | 0.7818 | 78.18% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | - | 0.7616 | 76.16% |
| CYP2C8 inhibition | - | 0.8024 | 80.24% |
| CYP inhibitory promiscuity | - | 0.8236 | 82.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4970 | 49.70% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9932 | 99.32% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6588 | 65.88% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7731 | 77.31% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7884 | 78.84% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.5579 | 55.79% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.5148 | 51.48% |
| Glucocorticoid receptor binding | + | 0.6479 | 64.79% |
| Aromatase binding | - | 0.5911 | 59.11% |
| PPAR gamma | - | 0.5489 | 54.89% |
| Honey bee toxicity | - | 0.8509 | 85.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.33% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.67% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.11% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.47% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.47% | 98.59% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.23% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.96% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.78% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.73% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.67% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.58% | 94.45% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 84.70% | 99.29% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.48% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.58% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.85% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.34% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
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 | 146682613 |
| LOTUS | LTS0167082 |
| wikiData | Q104999261 |