Xeneprotide A
| Internal ID | bf4e5d98-f845-4270-a9fb-9e779a8d9d8f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(3R,6S,9S,10R,13S)-3,6-bis(1H-indol-3-ylmethyl)-10-methyl-2,5,8,12-tetraoxo-11-oxa-1,4,7-triazabicyclo[11.3.0]hexadecan-9-yl]-2-phenylacetamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)O1)CC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)NC(=O)CC7=CC=CC=C7 |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)O1)CC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)NC(=O)CC7=CC=CC=C7 |
| InChI | InChI=1S/C39H40N6O6/c1-23-35(44-34(46)18-24-10-3-2-4-11-24)37(48)42-31(19-25-21-40-29-14-7-5-12-27(25)29)36(47)43-32(20-26-22-41-30-15-8-6-13-28(26)30)38(49)45-17-9-16-33(45)39(50)51-23/h2-8,10-15,21-23,31-33,35,40-41H,9,16-20H2,1H3,(H,42,48)(H,43,47)(H,44,46)/t23-,31+,32-,33+,35+/m1/s1 |
| InChI Key | LXPNBOVHJXILAR-MLVOZCEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H40N6O6 |
| Molecular Weight | 688.80 g/mol |
| Exact Mass | 688.30093302 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7652 | 76.52% |
| Caco-2 | - | 0.8847 | 88.47% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5753 | 57.53% |
| OATP2B1 inhibitior | + | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8456 | 84.56% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9892 | 98.92% |
| P-glycoprotein inhibitior | + | 0.8593 | 85.93% |
| P-glycoprotein substrate | + | 0.7716 | 77.16% |
| CYP3A4 substrate | + | 0.6863 | 68.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8320 | 83.20% |
| CYP3A4 inhibition | + | 0.5558 | 55.58% |
| CYP2C9 inhibition | - | 0.7942 | 79.42% |
| CYP2C19 inhibition | - | 0.6298 | 62.98% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.9237 | 92.37% |
| CYP2C8 inhibition | - | 0.5903 | 59.03% |
| CYP inhibitory promiscuity | - | 0.5896 | 58.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6051 | 60.51% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.8158 | 81.58% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8015 | 80.15% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.9147 | 91.47% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5872 | 58.72% |
| Acute Oral Toxicity (c) | III | 0.6383 | 63.83% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | + | 0.6551 | 65.51% |
| Thyroid receptor binding | + | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | + | 0.6798 | 67.98% |
| Aromatase binding | - | 0.5903 | 59.03% |
| PPAR gamma | + | 0.7930 | 79.30% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8610 | 86.10% |
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 | 99.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.00% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.64% | 96.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.61% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.70% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.24% | 97.05% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.22% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.86% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.48% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.44% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.28% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 84.43% | 87.50% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.77% | 85.83% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.52% | 92.12% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.11% | 95.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.91% | 92.67% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.91% | 96.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.49% | 95.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.11% | 90.17% |
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 | 146684566 |
| LOTUS | LTS0015834 |
| wikiData | Q105159001 |