Pulo'upone
| Internal ID | 0c9e3375-b51e-4604-8c9e-d468594378aa |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1C2CCCC2C=CC1CCC=CCC3=CC=CC=N3 |
| SMILES (Isomeric) | CC(=O)[C@H]1[C@@H]2CCC[C@H]2C=C[C@H]1CC/C=C/CC3=CC=CC=N3 |
| InChI | InChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h2,4-6,11,13-15,17-18,20-21H,3,7-10,12H2,1H3/b4-2+/t17-,18+,20+,21+/m0/s1 |
| InChI Key | USGQADYZRWUBHS-PJICQXFSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H27NO |
| Molecular Weight | 309.40 g/mol |
| Exact Mass | 309.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 30.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 97190-30-2 |
| 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-3-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone |
| 1-((3aR,4R,5R,7aS)-5-((E)-5-pyridin-2-ylpent-3-enyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)ethanone |
| RefChem:177220 |
| 1-((3aS,4S,5S,7aR)-5-((E)-5-pyridin-2-ylpent-3-enyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)ethanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5407 | 54.07% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.5845 | 58.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8969 | 89.69% |
| P-glycoprotein inhibitior | - | 0.6138 | 61.38% |
| P-glycoprotein substrate | - | 0.6235 | 62.35% |
| CYP3A4 substrate | + | 0.5697 | 56.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7709 | 77.09% |
| CYP3A4 inhibition | - | 0.6499 | 64.99% |
| CYP2C9 inhibition | - | 0.5667 | 56.67% |
| CYP2C19 inhibition | + | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.8417 | 84.17% |
| CYP1A2 inhibition | + | 0.9232 | 92.32% |
| CYP2C8 inhibition | + | 0.5654 | 56.54% |
| CYP inhibitory promiscuity | + | 0.8676 | 86.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6511 | 65.11% |
| Eye corrosion | - | 0.9637 | 96.37% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.6187 | 61.87% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6819 | 68.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7023 | 70.23% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.5882 | 58.82% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7996 | 79.96% |
| Acute Oral Toxicity (c) | III | 0.7336 | 73.36% |
| Estrogen receptor binding | + | 0.7267 | 72.67% |
| Androgen receptor binding | + | 0.5432 | 54.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5629 | 56.29% |
| Aromatase binding | - | 0.7217 | 72.17% |
| PPAR gamma | - | 0.5269 | 52.69% |
| Honey bee toxicity | - | 0.9320 | 93.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6730 | 67.30% |
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 | 95.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.12% | 94.73% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 87.99% | 88.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.45% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.27% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.35% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.31% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.34% | 93.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.14% | 99.23% |
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 | 6444095 |
| LOTUS | LTS0263780 |
| wikiData | Q105278194 |