Ulithiacyclamide E
| Internal ID | bf5ae4f8-e380-4f2d-9182-da55b1dcb95b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (1S,8R,11S,14S,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone |
| SMILES (Canonical) | CC(C)CC1C2=NC(=CS2)C(=O)NC3CSSCC(C(=O)NC(C(=O)N1)C(C)O)NC(=O)C4=CSC(=N4)C(NC(=O)C(NC3=O)C(C)O)CC5=CC=CC=C5 |
| SMILES (Isomeric) | C[C@@H]([C@H]1C(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@@H]3CSSC[C@H](C(=O)N1)NC(=O)C4=CSC(=N4)[C@H](NC(=O)[C@@H](NC3=O)[C@H](C)O)CC(C)C)CC5=CC=CC=C5)O |
| InChI | InChI=1S/C35H44N8O8S4/c1-16(2)10-20-34-40-22(12-52-34)28(46)38-25-15-55-54-14-24(30(48)42-26(17(3)44)32(50)36-20)39-29(47)23-13-53-35(41-23)21(11-19-8-6-5-7-9-19)37-33(51)27(18(4)45)43-31(25)49/h5-9,12-13,16-18,20-21,24-27,44-45H,10-11,14-15H2,1-4H3,(H,36,50)(H,37,51)(H,38,46)(H,39,47)(H,42,48)(H,43,49)/t17-,18-,20+,21+,24+,25+,26-,27-/m0/s1 |
| InChI Key | NLVXWJPLNQGFEL-IVNNDBPSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H44N8O8S4 |
| Molecular Weight | 833.00 g/mol |
| Exact Mass | 832.21649509 g/mol |
| Topological Polar Surface Area (TPSA) | 348.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| CHEMBL526354 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8326 | 83.26% |
| Caco-2 | - | 0.8730 | 87.30% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6276 | 62.76% |
| OATP2B1 inhibitior | + | 0.5535 | 55.35% |
| OATP1B1 inhibitior | + | 0.9101 | 91.01% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8737 | 87.37% |
| P-glycoprotein inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein substrate | + | 0.7064 | 70.64% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 0.5891 | 58.91% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.7976 | 79.76% |
| CYP2C9 inhibition | - | 0.7910 | 79.10% |
| CYP2C19 inhibition | - | 0.7211 | 72.11% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | - | 0.7616 | 76.16% |
| CYP2C8 inhibition | + | 0.5179 | 51.79% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6369 | 63.69% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8058 | 80.58% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8394 | 83.94% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7159 | 71.59% |
| Nephrotoxicity | - | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.7713 | 77.13% |
| Androgen receptor binding | + | 0.7304 | 73.04% |
| Thyroid receptor binding | + | 0.5831 | 58.31% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.6162 | 61.62% |
| PPAR gamma | + | 0.7344 | 73.44% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9281 | 92.81% |
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 | 99.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.23% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.17% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.71% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.87% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.55% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.71% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.05% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 87.46% | 87.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.60% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.52% | 90.08% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.41% | 94.64% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.55% | 93.04% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.52% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.07% | 95.89% |
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 | 21775219 |
| LOTUS | LTS0219276 |
| wikiData | Q105181606 |