Lissoclibadin 4
| Internal ID | 1a6cb555-d5b2-4522-9662-4107af4b6e48 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 1,7-bis[2-(dimethylamino)ethyl]-3,9-dimethoxybenzo[c][1,2,5]benzotrithiepine-4,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30N2O4S3/c1-23(2)9-7-13-11-16(28-6)18(26)22-19(13)29-21-17(25)15(27-5)12-14(8-10-24(3)4)20(21)30-31-22/h11-12,25-26H,7-10H2,1-6H3 |
| InChI Key | KVGFSMRBTDAHMD-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H30N2O4S3 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.13677096 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL220033 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9098 | 90.98% |
| Caco-2 | + | 0.6191 | 61.91% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5956 | 59.56% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7866 | 78.66% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6057 | 60.57% |
| P-glycoprotein inhibitior | + | 0.6303 | 63.03% |
| P-glycoprotein substrate | - | 0.6800 | 68.00% |
| CYP3A4 substrate | + | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.6302 | 63.02% |
| CYP2D6 substrate | + | 0.7252 | 72.52% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7307 | 73.07% |
| CYP2C19 inhibition | - | 0.7309 | 73.09% |
| CYP2D6 inhibition | - | 0.7137 | 71.37% |
| CYP1A2 inhibition | - | 0.7324 | 73.24% |
| CYP2C8 inhibition | - | 0.7197 | 71.97% |
| CYP inhibitory promiscuity | - | 0.8140 | 81.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6891 | 68.91% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8139 | 81.39% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6494 | 64.94% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8768 | 87.68% |
| Acute Oral Toxicity (c) | III | 0.6185 | 61.85% |
| Estrogen receptor binding | + | 0.6895 | 68.95% |
| Androgen receptor binding | + | 0.6317 | 63.17% |
| Thyroid receptor binding | + | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | + | 0.6590 | 65.90% |
| Aromatase binding | + | 0.6083 | 60.83% |
| PPAR gamma | - | 0.5137 | 51.37% |
| Honey bee toxicity | - | 0.8672 | 86.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9464 | 94.64% |
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 | 97.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.32% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.78% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.35% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.68% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.51% | 83.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.45% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 81.83% | 96.74% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.68% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.53% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16116092 |
| LOTUS | LTS0021981 |
| wikiData | Q105146515 |