Sieboldine A
| Internal ID | 468ddcca-8fb5-4713-b284-f8ffffbef505 |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | (1R,4S,6R,9S,14S)-13-hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO4/c1-10-7-11-9-13(19)16-5-3-14(21-16)17(20)6-2-4-15(11,16)12(18)8-10/h10-11,14,20H,2-9H2,1H3/t10-,11+,14+,15-,16+/m1/s1 |
| InChI Key | PKOSXQDNEYPWGG-ZEDHKUJTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H23NO4 |
| Molecular Weight | 293.36 g/mol |
| Exact Mass | 293.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,4S,6R,9S,14S)-13-Hydroxy-6-methyl-17-oxa-13-azatetracyclo[12.2.1.01,9.04,9]heptadecane-2,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9624 | 96.24% |
| Caco-2 | + | 0.6865 | 68.65% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5346 | 53.46% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8041 | 80.41% |
| BSEP inhibitior | - | 0.8086 | 80.86% |
| P-glycoprotein inhibitior | - | 0.9188 | 91.88% |
| P-glycoprotein substrate | - | 0.6718 | 67.18% |
| CYP3A4 substrate | + | 0.5997 | 59.97% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7916 | 79.16% |
| CYP3A4 inhibition | - | 0.8437 | 84.37% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | - | 0.8258 | 82.58% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.8357 | 83.57% |
| CYP2C8 inhibition | - | 0.9049 | 90.49% |
| CYP inhibitory promiscuity | - | 0.9640 | 96.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4621 | 46.21% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8778 | 87.78% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7940 | 79.40% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8477 | 84.77% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5944 | 59.44% |
| Acute Oral Toxicity (c) | III | 0.6400 | 64.00% |
| Estrogen receptor binding | + | 0.5693 | 56.93% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.6268 | 62.68% |
| Glucocorticoid receptor binding | + | 0.6763 | 67.63% |
| Aromatase binding | - | 0.6325 | 63.25% |
| PPAR gamma | - | 0.8550 | 85.50% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5620 | 56.20% |
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 | 93.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.85% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.51% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.75% | 99.23% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 89.68% | 98.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.42% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.72% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.37% | 98.46% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.82% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.60% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.57% | 94.75% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.05% | 99.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.89% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.60% | 92.94% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.28% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.04% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11822483 |
| LOTUS | LTS0152967 |
| wikiData | Q105210534 |