2-Benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone
| Internal ID | 05e6ddb1-f203-4520-a2a9-930ef867082c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H49N7O6S3/c1-51-19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-52-2)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47) |
| InChI Key | SWVJMXXZNXPPSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H49N7O6S3 |
| Molecular Weight | 784.00 g/mol |
| Exact Mass | 783.29064583 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-met-dl-pro-dl-pro-dl-met-dl-pro-unk.jpg "2D Structure of 2-Benzyl-11,26-bis(2-methylsulfanylethyl)-31-thia-3,9,12,18,24,27,32-heptazapentacyclo[27.2.1.05,9.014,18.020,24]dotriaconta-1(32),29-diene-4,10,13,19,25,28-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8617 | 86.17% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5570 | 55.70% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8746 | 87.46% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | + | 0.7923 | 79.23% |
| P-glycoprotein substrate | + | 0.6761 | 67.61% |
| CYP3A4 substrate | + | 0.6382 | 63.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.7683 | 76.83% |
| CYP2C19 inhibition | - | 0.7214 | 72.14% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8992 | 89.92% |
| CYP2C8 inhibition | + | 0.6979 | 69.79% |
| CYP inhibitory promiscuity | - | 0.9390 | 93.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6824 | 68.24% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6691 | 66.91% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4829 | 48.29% |
| Acute Oral Toxicity (c) | III | 0.6824 | 68.24% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.7074 | 70.74% |
| Thyroid receptor binding | + | 0.5269 | 52.69% |
| Glucocorticoid receptor binding | + | 0.5409 | 54.09% |
| Aromatase binding | + | 0.5997 | 59.97% |
| PPAR gamma | + | 0.7187 | 71.87% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9116 | 91.16% |
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 | 99.48% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.27% | 93.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.14% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.39% | 90.17% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 92.35% | 91.76% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.22% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 90.87% | 87.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.19% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.01% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.01% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.32% | 99.23% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 89.21% | 90.65% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.18% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.38% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.86% | 97.05% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.84% | 80.71% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 83.35% | 92.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.50% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.48% | 82.69% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.19% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.16% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.81% | 96.25% |
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 | 3554 |
| LOTUS | LTS0048288 |
| wikiData | Q105262927 |