Lindenialin
| Internal ID | 1c9ef721-c676-48ef-a6db-45e8aedb26ad |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines |
| IUPAC Name | (4aS,7R,7aR)-7-methyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4,6-7,9-11H,2-3,5H2,1H3/t7-,9-,10-/m1/s1 |
| InChI Key | XBJMVRBFADOZCV-SZEHBUNVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H15NO |
| Molecular Weight | 165.23 g/mol |
| Exact Mass | 165.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.7226 | 72.26% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7013 | 70.13% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | - | 0.9754 | 97.54% |
| P-glycoprotein substrate | - | 0.8179 | 81.79% |
| CYP3A4 substrate | - | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | - | 0.7160 | 71.60% |
| CYP2D6 inhibition | - | 0.8498 | 84.98% |
| CYP1A2 inhibition | + | 0.5376 | 53.76% |
| CYP2C8 inhibition | - | 0.9012 | 90.12% |
| CYP inhibitory promiscuity | - | 0.7027 | 70.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6522 | 65.22% |
| Eye corrosion | - | 0.8754 | 87.54% |
| Eye irritation | - | 0.8494 | 84.94% |
| Skin irritation | - | 0.6045 | 60.45% |
| Skin corrosion | - | 0.8236 | 82.36% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5537 | 55.37% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.6138 | 61.38% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4905 | 49.05% |
| Acute Oral Toxicity (c) | III | 0.7188 | 71.88% |
| Estrogen receptor binding | - | 0.8549 | 85.49% |
| Androgen receptor binding | - | 0.6217 | 62.17% |
| Thyroid receptor binding | - | 0.7971 | 79.71% |
| Glucocorticoid receptor binding | - | 0.8613 | 86.13% |
| Aromatase binding | - | 0.8706 | 87.06% |
| PPAR gamma | - | 0.8577 | 85.77% |
| Honey bee toxicity | - | 0.9144 | 91.44% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8117 | 81.17% |
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 | 92.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.35% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.97% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.78% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.46% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.40% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.82% | 91.11% |
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 | 13996716 |
| LOTUS | LTS0129271 |
| wikiData | Q105324516 |