Lasiodipline D
| Internal ID | 959b4552-41f1-4bc7-846a-a5a88c0069c6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1S,4R,5S)-5-hydroxy-4-(1H-indol-3-yl)-1,8-dimethyl-2,3-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H15N3O3S2/c1-14-12(19)17-15(21,13(20)18(14)2)11(22-23-14)9-7-16-10-6-4-3-5-8(9)10/h3-7,11,16,21H,1-2H3,(H,17,19)/t11-,14+,15-/m1/s1 |
| InChI Key | JXDYINKSODYJMC-BYCMXARLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H15N3O3S2 |
| Molecular Weight | 349.40 g/mol |
| Exact Mass | 349.05548370 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7631 | 76.31% |
| Caco-2 | + | 0.5860 | 58.60% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6509 | 65.09% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6890 | 68.90% |
| P-glycoprotein inhibitior | - | 0.7958 | 79.58% |
| P-glycoprotein substrate | - | 0.6912 | 69.12% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.6874 | 68.74% |
| CYP2C9 inhibition | - | 0.5903 | 59.03% |
| CYP2C19 inhibition | - | 0.6161 | 61.61% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | - | 0.7248 | 72.48% |
| CYP2C8 inhibition | - | 0.8226 | 82.26% |
| CYP inhibitory promiscuity | - | 0.7333 | 73.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6277 | 62.77% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9873 | 98.73% |
| Skin irritation | - | 0.7710 | 77.10% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4555 | 45.55% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7356 | 73.56% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.5654 | 56.54% |
| Androgen receptor binding | + | 0.6823 | 68.23% |
| Thyroid receptor binding | + | 0.7033 | 70.33% |
| Glucocorticoid receptor binding | + | 0.6660 | 66.60% |
| Aromatase binding | + | 0.6728 | 67.28% |
| PPAR gamma | + | 0.6268 | 62.68% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7767 | 77.67% |
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 | 97.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.05% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.32% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.39% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.59% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.34% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.92% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.92% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.21% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.12% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.64% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.26% | 93.03% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.48% | 96.39% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.17% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.53% | 90.71% |
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 | 139587543 |
| LOTUS | LTS0146279 |
| wikiData | Q77568836 |