Lissoclibadin 2
| Internal ID | a4c6e3df-5c61-4c20-bafc-a8940464ac6a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 2-[4-[2-(dimethylamino)ethyl]-1,2,7,8-tetramethoxy-3,9-bis(methylsulfanyl)benzo[c][1,2,5]benzotrithiepin-10-yl]-N,N-dimethylethanamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38N2O4S5/c1-27(2)13-11-15-21(33-9)18(30-6)20(32-8)26-23(15)35-25-19(31-7)17(29-5)22(34-10)16(12-14-28(3)4)24(25)36-37-26/h11-14H2,1-10H3 |
| InChI Key | MGWYCLOYGLKCFF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H38N2O4S5 |
| Molecular Weight | 602.90 g/mol |
| Exact Mass | 602.14351357 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.99 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| CHEBI:66580 |
| 2,2'-[3,4,9,10-tetramethoxy-2,8-bis(methylsulfanyl)dibenzo[c,f][1,2,5]trithiepine-1,7-diyl]bis(N,N-dimethylethanamine) |
| 2-[4-[2-(dimethylamino)ethyl]-1,2,7,8-tetramethoxy-3,9-bis(methylsulfanyl)benzo[c][1,2,5]benzotrithiepin-10-yl]-N,N-dimethylethanamine |
| 2,2'-(3,4,9,10-tetramethoxy-2,8-bis(methylsulfanyl)dibenzo(c,f)(1,2,5)trithiepine-1,7-diyl)bis(N,N-dimethylethanamine) |
| 2-(4-(2-(dimethylamino)ethyl)-1,2,7,8-tetramethoxy-3,9-bis(methylsulfanyl)benzo(c)(1,2,5)benzotrithiepin-10-yl)-N,N-dimethylethanamine |
| RefChem:153664 |
| CHEMBL223012 |
| Q27135195 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9522 | 95.22% |
| Caco-2 | + | 0.4948 | 49.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5278 | 52.78% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7287 | 72.87% |
| P-glycoprotein inhibitior | + | 0.6488 | 64.88% |
| P-glycoprotein substrate | - | 0.7689 | 76.89% |
| CYP3A4 substrate | + | 0.6106 | 61.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6611 | 66.11% |
| CYP3A4 inhibition | + | 0.6570 | 65.70% |
| CYP2C9 inhibition | - | 0.7267 | 72.67% |
| CYP2C19 inhibition | - | 0.6897 | 68.97% |
| CYP2D6 inhibition | - | 0.6866 | 68.66% |
| CYP1A2 inhibition | - | 0.6644 | 66.44% |
| CYP2C8 inhibition | - | 0.7523 | 75.23% |
| CYP inhibitory promiscuity | - | 0.6814 | 68.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6431 | 64.31% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8387 | 83.87% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6624 | 66.24% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7894 | 78.94% |
| Acute Oral Toxicity (c) | III | 0.6046 | 60.46% |
| Estrogen receptor binding | + | 0.6788 | 67.88% |
| Androgen receptor binding | + | 0.6901 | 69.01% |
| Thyroid receptor binding | + | 0.5694 | 56.94% |
| Glucocorticoid receptor binding | + | 0.7039 | 70.39% |
| Aromatase binding | + | 0.5491 | 54.91% |
| PPAR gamma | - | 0.5067 | 50.67% |
| Honey bee toxicity | - | 0.6401 | 64.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 95.35% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.26% | 92.68% |
| CHEMBL240 | Q12809 | HERG | 89.13% | 89.76% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 88.32% | 96.74% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.90% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.44% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.72% | 95.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.78% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.86% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.57% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11657934 |
| LOTUS | LTS0032846 |
| wikiData | Q27135195 |