(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-ethyl-2,3-dihydroxybutanoate
| Internal ID | 30179c1c-1c37-48bc-95ec-bba2c1158e18 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2-ethyl-2,3-dihydroxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H23NO6/c1-3-14(19,9(2)16)13(18)21-8-10-4-6-15(20)7-5-11(17)12(10)15/h4,9,11-12,16-17,19H,3,5-8H2,1-2H3 |
| InChI Key | BHPAZNYFNIYRGM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H23NO6 |
| Molecular Weight | 301.34 g/mol |
| Exact Mass | 301.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5500 | 55.00% |
| Caco-2 | - | 0.5617 | 56.17% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4610 | 46.10% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8994 | 89.94% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | - | 0.9597 | 95.97% |
| P-glycoprotein substrate | - | 0.6516 | 65.16% |
| CYP3A4 substrate | + | 0.5713 | 57.13% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.9812 | 98.12% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.8029 | 80.29% |
| CYP2D6 inhibition | - | 0.8415 | 84.15% |
| CYP1A2 inhibition | - | 0.8046 | 80.46% |
| CYP2C8 inhibition | - | 0.6164 | 61.64% |
| CYP inhibitory promiscuity | - | 0.9652 | 96.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Danger | 0.5741 | 57.41% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9514 | 95.14% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7473 | 74.73% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8247 | 82.47% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8505 | 85.05% |
| Acute Oral Toxicity (c) | III | 0.4933 | 49.33% |
| Estrogen receptor binding | + | 0.5721 | 57.21% |
| Androgen receptor binding | + | 0.6552 | 65.52% |
| Thyroid receptor binding | - | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | - | 0.5261 | 52.61% |
| PPAR gamma | - | 0.5586 | 55.86% |
| Honey bee toxicity | - | 0.8891 | 88.91% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6921 | 69.21% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.58% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.73% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.35% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.18% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.37% | 85.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.91% | 94.97% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.91% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.69% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162821302 |
| LOTUS | LTS0250179 |
| wikiData | Q104936143 |