6-(3-Furyl)-3,9-dimethyl-1,3,4,8,9,9a-hexahydro-2H-quinolizine
| Internal ID | dd3f5c2e-a2f7-4184-b128-65ecfd18e807 |
| Taxonomy | Organoheterocyclic compounds > Quinolizines |
| IUPAC Name | 6-(furan-3-yl)-3,9-dimethyl-2,3,4,8,9,9a-hexahydro-1H-quinolizine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h6-8,10-12,14H,3-5,9H2,1-2H3 |
| InChI Key | GDNQZNOOISYXJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO |
| Molecular Weight | 231.33 g/mol |
| Exact Mass | 231.162314293 g/mol |
| Topological Polar Surface Area (TPSA) | 16.40 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 6-(3-Furyl)-3,9-dimethyl-1,3,4,8,9,9a-hexahydro-2H-quinolizine # |
| (1Alpha,7beta,9aalpha)-4-(3-furyl)-1,7-dimethyl-1,6,7,8,9,9a-hexahydro-2H-quinolizine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.9747 | 97.47% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4134 | 41.34% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.6829 | 68.29% |
| CYP3A4 substrate | + | 0.5244 | 52.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5721 | 57.21% |
| CYP3A4 inhibition | - | 0.8967 | 89.67% |
| CYP2C9 inhibition | - | 0.8076 | 80.76% |
| CYP2C19 inhibition | - | 0.5266 | 52.66% |
| CYP2D6 inhibition | - | 0.5269 | 52.69% |
| CYP1A2 inhibition | + | 0.6232 | 62.32% |
| CYP2C8 inhibition | - | 0.7866 | 78.66% |
| CYP inhibitory promiscuity | - | 0.5357 | 53.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.8077 | 80.77% |
| Skin irritation | - | 0.6892 | 68.92% |
| Skin corrosion | - | 0.8194 | 81.94% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7734 | 77.34% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8125 | 81.25% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5635 | 56.35% |
| Acute Oral Toxicity (c) | III | 0.5074 | 50.74% |
| Estrogen receptor binding | - | 0.7478 | 74.78% |
| Androgen receptor binding | - | 0.6808 | 68.08% |
| Thyroid receptor binding | - | 0.5668 | 56.68% |
| Glucocorticoid receptor binding | - | 0.8993 | 89.93% |
| Aromatase binding | - | 0.5953 | 59.53% |
| PPAR gamma | - | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9586 | 95.86% |
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 | 93.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.89% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.79% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.63% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.44% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.21% | 93.56% |
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 | 615798 |
| LOTUS | LTS0150630 |
| wikiData | Q105006834 |