Emethallicin B
| Internal ID | 3e376b9b-233b-4f73-8063-615903740c9c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate |
| SMILES (Canonical) | C1C2=CC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SSSS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8 |
| SMILES (Isomeric) | C1C2=CC=C[C@@H]([C@H]2N3[C@]14C(=O)N5[C@@H]6[C@H](C=COC=C6C[C@]5(C3=O)SSSS4)OC(=O)[C@@H](C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8 |
| InChI | InChI=1S/C34H28N2O8S4/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-48-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1 |
| InChI Key | DWIZDFTWKPAWJV-TYQBLOPUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H28N2O8S4 |
| Molecular Weight | 720.90 g/mol |
| Exact Mass | 720.07285055 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| [(1R,4S,5S,12R,15S,16S)-2,13-Dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24,25-tetrathia-3,14-diazahexacyclo[10.9.4.01,14.03,12.04,10.015,20]pentacosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8356 | 83.56% |
| Caco-2 | - | 0.8489 | 84.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4667 | 46.67% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7883 | 78.83% |
| BSEP inhibitior | + | 0.9532 | 95.32% |
| P-glycoprotein inhibitior | + | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6865 | 68.65% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | - | 0.7171 | 71.71% |
| CYP2C9 inhibition | - | 0.5779 | 57.79% |
| CYP2C19 inhibition | - | 0.6160 | 61.60% |
| CYP2D6 inhibition | - | 0.8499 | 84.99% |
| CYP1A2 inhibition | - | 0.7060 | 70.60% |
| CYP2C8 inhibition | + | 0.6186 | 61.86% |
| CYP inhibitory promiscuity | - | 0.6342 | 63.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8414 | 84.14% |
| Carcinogenicity (trinary) | Non-required | 0.5456 | 54.56% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.9359 | 93.59% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8219 | 82.19% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6990 | 69.90% |
| Acute Oral Toxicity (c) | III | 0.5601 | 56.01% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.7674 | 76.74% |
| Thyroid receptor binding | + | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.6836 | 68.36% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7376 | 73.76% |
| Honey bee toxicity | - | 0.6801 | 68.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9528 | 95.28% |
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 | 97.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.18% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.45% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.31% | 91.19% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 89.76% | 92.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.21% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.18% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.16% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.00% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.44% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.85% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.53% | 97.09% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.18% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.61% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.39% | 94.23% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.22% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10395097 |
| LOTUS | LTS0066817 |
| wikiData | Q77515610 |