5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
| Internal ID | db589ccc-12af-4b37-855f-f6ccdd40f505 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| SMILES (Canonical) | CC(C(C(=O)OCC1=CCN2C1CCC2)(C(C)(C)O)O)OC |
| SMILES (Isomeric) | CC(C(C(=O)OCC1=CCN2C1CCC2)(C(C)(C)O)O)OC |
| InChI | InChI=1S/C16H27NO5/c1-11(21-4)16(20,15(2,3)19)14(18)22-10-12-7-9-17-8-5-6-13(12)17/h7,11,13,19-20H,5-6,8-10H2,1-4H3 |
| InChI Key | AKQZEFRALAUBFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO5 |
| Molecular Weight | 313.39 g/mol |
| Exact Mass | 313.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7083 | 70.83% |
| Caco-2 | + | 0.5815 | 58.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7419 | 74.19% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5902 | 59.02% |
| P-glycoprotein inhibitior | - | 0.9288 | 92.88% |
| P-glycoprotein substrate | - | 0.6150 | 61.50% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6711 | 67.11% |
| CYP3A4 inhibition | - | 0.9783 | 97.83% |
| CYP2C9 inhibition | - | 0.8153 | 81.53% |
| CYP2C19 inhibition | - | 0.8294 | 82.94% |
| CYP2D6 inhibition | - | 0.7423 | 74.23% |
| CYP1A2 inhibition | - | 0.7830 | 78.30% |
| CYP2C8 inhibition | - | 0.7615 | 76.15% |
| CYP inhibitory promiscuity | - | 0.9132 | 91.32% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.5256 | 52.56% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.9801 | 98.01% |
| Skin irritation | - | 0.7577 | 75.77% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6811 | 68.11% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.9176 | 91.76% |
| skin sensitisation | - | 0.7816 | 78.16% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6711 | 67.11% |
| Acute Oral Toxicity (c) | II | 0.4860 | 48.60% |
| Estrogen receptor binding | + | 0.6889 | 68.89% |
| Androgen receptor binding | + | 0.5378 | 53.78% |
| Thyroid receptor binding | + | 0.5600 | 56.00% |
| Glucocorticoid receptor binding | + | 0.8070 | 80.70% |
| Aromatase binding | + | 0.5831 | 58.31% |
| PPAR gamma | - | 0.5511 | 55.11% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4540 | 45.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.11% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.53% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.85% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.56% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162857746 |
| LOTUS | LTS0259243 |
| wikiData | Q104913798 |