(5R,6R,8R,8aR)-6,8-Diethyl-5-propyloctahydroindolizine
| Internal ID | 256fac61-fbb9-472e-9b22-3645306ecc47 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | 6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine |
| SMILES (Canonical) | CCCC1C(CC(C2N1CCC2)CC)CC |
| SMILES (Isomeric) | CCCC1C(CC(C2N1CCC2)CC)CC |
| InChI | InChI=1S/C15H29N/c1-4-8-14-12(5-2)11-13(6-3)15-9-7-10-16(14)15/h12-15H,4-11H2,1-3H3 |
| InChI Key | KLAVYZANGNRVOB-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C15H29N |
| Molecular Weight | 223.40 g/mol |
| Exact Mass | 223.229999929 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Alkaloid 223A |
| RefChem:913702 |
| KLAVYZANGNRVOB-UHFFFAOYSA-N |
| 223A 5,6,8-Indolizidine (5,9E) |
| (5R,6R,8R,8aR)-6,8-Diethyl-5-propyloctahydroindolizine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.9319 | 93.19% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5358 | 53.58% |
| OATP2B1 inhibitior | - | 0.8454 | 84.54% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8665 | 86.65% |
| P-glycoprotein inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein substrate | - | 0.5905 | 59.05% |
| CYP3A4 substrate | - | 0.5863 | 58.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6998 | 69.98% |
| CYP3A4 inhibition | - | 0.9730 | 97.30% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.6205 | 62.05% |
| CYP2D6 inhibition | - | 0.7514 | 75.14% |
| CYP1A2 inhibition | + | 0.5693 | 56.93% |
| CYP2C8 inhibition | - | 0.9660 | 96.60% |
| CYP inhibitory promiscuity | - | 0.7413 | 74.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6899 | 68.99% |
| Eye corrosion | - | 0.8017 | 80.17% |
| Eye irritation | + | 0.7887 | 78.87% |
| Skin irritation | - | 0.5710 | 57.10% |
| Skin corrosion | + | 0.6058 | 60.58% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5248 | 52.48% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7208 | 72.08% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5447 | 54.47% |
| Acute Oral Toxicity (c) | III | 0.6028 | 60.28% |
| Estrogen receptor binding | - | 0.6839 | 68.39% |
| Androgen receptor binding | - | 0.6092 | 60.92% |
| Thyroid receptor binding | - | 0.5907 | 59.07% |
| Glucocorticoid receptor binding | - | 0.8133 | 81.33% |
| Aromatase binding | - | 0.8061 | 80.61% |
| PPAR gamma | - | 0.8297 | 82.97% |
| Honey bee toxicity | - | 0.9646 | 96.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8763 | 87.63% |
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 | 96.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 92.98% | 91.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.21% | 95.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.08% | 99.18% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.74% | 90.71% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.59% | 95.51% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.35% | 98.46% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.93% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.63% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.89% | 96.43% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.25% | 95.58% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.07% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.72% | 98.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.36% | 82.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.60% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 72760744 |
| LOTUS | LTS0119105 |
| wikiData | Q105142491 |