chetoseminudin B
| Internal ID | 2e15fc3c-7978-40f2-8ec2-d375df9d74e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | CN1C(=O)C(NC(=O)C1(CO)SC)(CC2=CNC3=CC=CC=C32)SC |
| SMILES (Isomeric) | CN1C(=O)[C@](NC(=O)[C@]1(CO)SC)(CC2=CNC3=CC=CC=C32)SC |
| InChI | InChI=1S/C17H21N3O3S2/c1-20-15(23)16(24-2,19-14(22)17(20,10-21)25-3)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9,18,21H,8,10H2,1-3H3,(H,19,22)/t16-,17-/m0/s1 |
| InChI Key | CCPHAMSKHBDMDS-IRXDYDNUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H21N3O3S2 |
| Molecular Weight | 379.50 g/mol |
| Exact Mass | 379.10243389 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL512683 |
| BDBM50315536 |
| HY-N10286 |
| CS-0373538 |
| (3S,6S)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6342 | 63.42% |
| Caco-2 | - | 0.6288 | 62.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.3752 | 37.52% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9399 | 93.99% |
| BSEP inhibitior | + | 0.7218 | 72.18% |
| P-glycoprotein inhibitior | - | 0.8134 | 81.34% |
| P-glycoprotein substrate | - | 0.6972 | 69.72% |
| CYP3A4 substrate | + | 0.5816 | 58.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.6603 | 66.03% |
| CYP2C9 inhibition | - | 0.7272 | 72.72% |
| CYP2C19 inhibition | - | 0.7364 | 73.64% |
| CYP2D6 inhibition | - | 0.8467 | 84.67% |
| CYP1A2 inhibition | - | 0.6157 | 61.57% |
| CYP2C8 inhibition | - | 0.8260 | 82.60% |
| CYP inhibitory promiscuity | - | 0.6943 | 69.43% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9932 | 99.32% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7711 | 77.11% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6565 | 65.65% |
| Acute Oral Toxicity (c) | III | 0.5552 | 55.52% |
| Estrogen receptor binding | + | 0.5325 | 53.25% |
| Androgen receptor binding | + | 0.5991 | 59.91% |
| Thyroid receptor binding | + | 0.6807 | 68.07% |
| Glucocorticoid receptor binding | + | 0.6008 | 60.08% |
| Aromatase binding | + | 0.6647 | 66.47% |
| PPAR gamma | + | 0.6023 | 60.23% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6881 | 68.81% |
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 | 98.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.97% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.18% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.03% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.99% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.83% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.00% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.47% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.24% | 99.23% |
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 | 11211175 |
| LOTUS | LTS0253972 |
| wikiData | Q104953598 |