(3S,7aS)-3-benzyl-7a-hydroxy-2,3,4a,5,6,7-hexahydrocyclopenta[c]pyridine-1,4-dione
| Internal ID | 660cc92b-5d4a-4790-abf7-52d5eea85afc |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | (3S,7aS)-3-benzyl-7a-hydroxy-2,3,4a,5,6,7-hexahydrocyclopenta[c]pyridine-1,4-dione |
| SMILES (Canonical) | C1CC2C(=O)C(NC(=O)C2(C1)O)CC3=CC=CC=C3 |
| SMILES (Isomeric) | C1CC2C(=O)[C@@H](NC(=O)[C@@]2(C1)O)CC3=CC=CC=C3 |
| InChI | InChI=1S/C15H17NO3/c17-13-11-7-4-8-15(11,19)14(18)16-12(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,19H,4,7-9H2,(H,16,18)/t11?,12-,15-/m0/s1 |
| InChI Key | FNDKRYBFTZIDJI-LBBQAWJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H17NO3 |
| Molecular Weight | 259.30 g/mol |
| Exact Mass | 259.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3S,7aS)-3-benzyl-7a-hydroxy-2,3,4a,5,6,7-hexahydrocyclopenta[c]pyridine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s7as-3-benzyl-7a-hydroxy-234a567-hexahydrocyclopentacpyridine-14-dione.jpg "2D Structure of (3S,7aS)-3-benzyl-7a-hydroxy-2,3,4a,5,6,7-hexahydrocyclopenta[c]pyridine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9540 | 95.40% |
| Caco-2 | - | 0.6979 | 69.79% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7751 | 77.51% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8042 | 80.42% |
| P-glycoprotein inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein substrate | - | 0.7993 | 79.93% |
| CYP3A4 substrate | - | 0.5166 | 51.66% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9465 | 94.65% |
| CYP2C9 inhibition | - | 0.9451 | 94.51% |
| CYP2C19 inhibition | - | 0.8539 | 85.39% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | - | 0.8389 | 83.89% |
| CYP2C8 inhibition | - | 0.7411 | 74.11% |
| CYP inhibitory promiscuity | - | 0.9449 | 94.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9908 | 99.08% |
| Skin irritation | - | 0.7515 | 75.15% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5220 | 52.20% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | + | 0.6079 | 60.79% |
| skin sensitisation | - | 0.8608 | 86.08% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7028 | 70.28% |
| Acute Oral Toxicity (c) | III | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.6335 | 63.35% |
| Androgen receptor binding | - | 0.6546 | 65.46% |
| Thyroid receptor binding | - | 0.6993 | 69.93% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.7005 | 70.05% |
| PPAR gamma | + | 0.5216 | 52.16% |
| Honey bee toxicity | - | 0.9160 | 91.60% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7385 | 73.85% |
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 | 96.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.54% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.17% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.92% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.45% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.65% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.64% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.98% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.95% | 97.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.65% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.52% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.08% | 93.03% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.17% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163108663 |
| LOTUS | LTS0104976 |
| wikiData | Q104998224 |