(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol
| Internal ID | c484412b-d6bf-43fc-9c90-58e7ce1d35c6 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol |
| SMILES (Canonical) | CC=CC=C1C=CC2C1(CCCN2)O |
| SMILES (Isomeric) | C/C=C/C=C/1\C=C[C@@H]2[C@]1(CCCN2)O |
| InChI | InChI=1S/C12H17NO/c1-2-3-5-10-6-7-11-12(10,14)8-4-9-13-11/h2-3,5-7,11,13-14H,4,8-9H2,1H3/b3-2+,10-5+/t11-,12-/m1/s1 |
| InChI Key | AHOGYJASUMLRRS-SWCRGTKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H17NO |
| Molecular Weight | 191.27 g/mol |
| Exact Mass | 191.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4ar5e7ar-5-e-but-2-enylidene-2347a-tetrahydro-1h-cyclopentabpyridin-4a-ol.jpg "2D Structure of (4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.6686 | 66.86% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5733 | 57.33% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8894 | 88.94% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.8309 | 83.09% |
| CYP3A4 substrate | - | 0.5340 | 53.40% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | + | 0.3968 | 39.68% |
| CYP3A4 inhibition | - | 0.9746 | 97.46% |
| CYP2C9 inhibition | - | 0.8857 | 88.57% |
| CYP2C19 inhibition | - | 0.8898 | 88.98% |
| CYP2D6 inhibition | - | 0.8375 | 83.75% |
| CYP1A2 inhibition | - | 0.8929 | 89.29% |
| CYP2C8 inhibition | - | 0.9251 | 92.51% |
| CYP inhibitory promiscuity | - | 0.9180 | 91.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9620 | 96.20% |
| Eye irritation | - | 0.7915 | 79.15% |
| Skin irritation | - | 0.6336 | 63.36% |
| Skin corrosion | - | 0.7945 | 79.45% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8092 | 80.92% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6398 | 63.98% |
| skin sensitisation | - | 0.7435 | 74.35% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7739 | 77.39% |
| Acute Oral Toxicity (c) | III | 0.5574 | 55.74% |
| Estrogen receptor binding | - | 0.8966 | 89.66% |
| Androgen receptor binding | - | 0.6851 | 68.51% |
| Thyroid receptor binding | - | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | - | 0.8376 | 83.76% |
| Aromatase binding | - | 0.8223 | 82.23% |
| PPAR gamma | - | 0.7267 | 72.67% |
| Honey bee toxicity | - | 0.9412 | 94.12% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.9611 | 96.11% |
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 | 96.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.41% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.00% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 86.39% | 99.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.81% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.20% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.18% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.81% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.56% | 93.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.10% | 85.30% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.03% | 100.00% |
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 | 163188785 |
| LOTUS | LTS0259966 |
| wikiData | Q104912362 |