(5R,8R,8aS)-5-(Hept-6-en-1-yl)-8-methyloctahydroindolizine
| Internal ID | be092628-f4d3-4121-b4ef-d3607baa81d5 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | 5-hept-6-enyl-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H29N/c1-3-4-5-6-7-9-15-12-11-14(2)16-10-8-13-17(15)16/h3,14-16H,1,4-13H2,2H3 |
| InChI Key | AQVPQPSGQZHEBC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H29N |
| Molecular Weight | 235.41 g/mol |
| Exact Mass | 235.229999929 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| AQVPQPSGQZHEBC-UHFFFAOYSA-N |
| 235B' 5,8-Indoliazidine (5,9Z) |
| 5-(6-Heptenyl)-8-methyloctahydroindolizine # |
| (5R,8R,8aS)-5-(Hept-6-en-1-yl)-8-methyloctahydroindolizine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.8119 | 81.19% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4545 | 45.45% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.4627 | 46.27% |
| P-glycoprotein inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein substrate | - | 0.6670 | 66.70% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6494 | 64.94% |
| CYP3A4 inhibition | - | 0.9873 | 98.73% |
| CYP2C9 inhibition | - | 0.8644 | 86.44% |
| CYP2C19 inhibition | - | 0.6222 | 62.22% |
| CYP2D6 inhibition | - | 0.7586 | 75.86% |
| CYP1A2 inhibition | - | 0.5474 | 54.74% |
| CYP2C8 inhibition | - | 0.7932 | 79.32% |
| CYP inhibitory promiscuity | - | 0.7884 | 78.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6303 | 63.03% |
| Eye corrosion | - | 0.7392 | 73.92% |
| Eye irritation | + | 0.5922 | 59.22% |
| Skin irritation | + | 0.5182 | 51.82% |
| Skin corrosion | + | 0.6628 | 66.28% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5185 | 51.85% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7784 | 77.84% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6441 | 64.41% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | - | 0.7001 | 70.01% |
| Androgen receptor binding | - | 0.7572 | 75.72% |
| Thyroid receptor binding | - | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | - | 0.6613 | 66.13% |
| Aromatase binding | - | 0.7300 | 73.00% |
| PPAR gamma | - | 0.8386 | 83.86% |
| Honey bee toxicity | - | 0.9444 | 94.44% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9318 | 93.18% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.79% | 99.18% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.21% | 91.76% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.67% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.10% | 82.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.88% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.51% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.38% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.77% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.85% | 92.95% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.55% | 90.24% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.35% | 91.43% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.22% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.75% | 93.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.43% | 93.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.42% | 90.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.16% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 586751 |
| LOTUS | LTS0076199 |
| wikiData | Q104917116 |