Assamicadine
| Internal ID | b1c9bb5b-d7ed-43cd-88d9-abbfd4c9056b |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3 |
| InChI Key | ZUGXHQOKJKNPFK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23NO5 |
| Molecular Weight | 309.36 g/mol |
| Exact Mass | 309.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 126260-96-6 |
| (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate |
| (-)-Assamicadine |
| orb1990774 |
| DTXSID60925482 |
| AKOS040736080 |
| T126131 |
| (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate |
| (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxotetrahydrofuran-3-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8918 | 89.18% |
| Caco-2 | + | 0.5846 | 58.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5740 | 57.40% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8582 | 85.82% |
| P-glycoprotein substrate | - | 0.6211 | 62.11% |
| CYP3A4 substrate | + | 0.6552 | 65.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7236 | 72.36% |
| CYP3A4 inhibition | - | 0.8412 | 84.12% |
| CYP2C9 inhibition | - | 0.9255 | 92.55% |
| CYP2C19 inhibition | - | 0.9209 | 92.09% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.8642 | 86.42% |
| CYP2C8 inhibition | - | 0.8933 | 89.33% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.6900 | 69.00% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6634 | 66.34% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 1.0000 | 100.00% |
| skin sensitisation | - | 0.8423 | 84.23% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.5657 | 56.57% |
| Estrogen receptor binding | + | 0.5897 | 58.97% |
| Androgen receptor binding | + | 0.5526 | 55.26% |
| Thyroid receptor binding | - | 0.6472 | 64.72% |
| Glucocorticoid receptor binding | + | 0.6680 | 66.80% |
| Aromatase binding | + | 0.5384 | 53.84% |
| PPAR gamma | - | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.8871 | 88.71% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4841 | 48.41% |
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 | 97.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.76% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.69% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.11% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.65% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 182761 |
| LOTUS | LTS0152864 |
| wikiData | Q82899824 |