Unk-DL-xiThr(1)-DL-Leu-DL-Ala-bAib-(1)
| Internal ID | 0cb4b1f2-7556-4d04-af8b-6b51c8a5a28e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-N-[2,9,13-trimethyl-6-(2-methylpropyl)-4,7,10,14-tetraoxo-1-oxa-5,8,11-triazacyclotetradec-3-yl]prop-2-enamide |
| SMILES (Canonical) | CC1CNC(=O)C(NC(=O)C(NC(=O)C(C(OC1=O)C)NC(=O)C=CC2=CC(=C(C=C2)O)O)CC(C)C)C |
| SMILES (Isomeric) | CC1CNC(=O)C(NC(=O)C(NC(=O)C(C(OC1=O)C)NC(=O)C=CC2=CC(=C(C=C2)O)O)CC(C)C)C |
| InChI | InChI=1S/C26H36N4O8/c1-13(2)10-18-24(35)28-15(4)23(34)27-12-14(3)26(37)38-16(5)22(25(36)29-18)30-21(33)9-7-17-6-8-19(31)20(32)11-17/h6-9,11,13-16,18,22,31-32H,10,12H2,1-5H3,(H,27,34)(H,28,35)(H,29,36)(H,30,33) |
| InChI Key | PMCMQSNCIDXCCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36N4O8 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.25331412 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7652 | 76.52% |
| Caco-2 | - | 0.8490 | 84.90% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.4798 | 47.98% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8756 | 87.56% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7634 | 76.34% |
| P-glycoprotein inhibitior | + | 0.6473 | 64.73% |
| P-glycoprotein substrate | + | 0.7598 | 75.98% |
| CYP3A4 substrate | + | 0.6154 | 61.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.6864 | 68.64% |
| CYP2C9 inhibition | - | 0.8446 | 84.46% |
| CYP2C19 inhibition | - | 0.8850 | 88.50% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.8878 | 88.78% |
| CYP2C8 inhibition | + | 0.5584 | 55.84% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6291 | 62.91% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6918 | 69.18% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8775 | 87.75% |
| Acute Oral Toxicity (c) | III | 0.6415 | 64.15% |
| Estrogen receptor binding | + | 0.6628 | 66.28% |
| Androgen receptor binding | + | 0.8142 | 81.42% |
| Thyroid receptor binding | + | 0.6210 | 62.10% |
| Glucocorticoid receptor binding | + | 0.6470 | 64.70% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6982 | 69.82% |
| Honey bee toxicity | - | 0.7844 | 78.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8378 | 83.78% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.04% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.06% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.45% | 94.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.44% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.20% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.24% | 94.73% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.95% | 91.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.93% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.65% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.97% | 93.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.97% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.95% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.62% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.26% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.98% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.69% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.46% | 83.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.06% | 100.00% |
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 | 78117584 |
| LOTUS | LTS0008616 |
| wikiData | Q104195011 |