Unk-DL-N(Me)xiThr(1)-DL-Ala-DL-Leu-DL-Pro-DL-Ala-DL-Glu(1)-NH2
| Internal ID | 97e37c77-3aaa-42be-a0c3-ab08b12fcb5c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 9-[heptadeca-2,4,6,8,10,12,14-heptaenoyl(methyl)amino]-6,10,18-trimethyl-3-(2-methylpropyl)-2,5,8,12,17,20-hexaoxo-11-oxa-1,4,7,16,19-pentazabicyclo[19.3.0]tetracosane-15-carboxamide |
| SMILES (Canonical) | CCC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(OC(=O)CCC(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)C)CC(C)C)C)C(=O)N)C |
| SMILES (Isomeric) | CCC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(OC(=O)CCC(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)C)CC(C)C)C)C(=O)N)C |
| InChI | InChI=1S/C44H63N7O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36(52)50(7)38-32(6)60-37(53)26-25-33(39(45)54)48-40(55)30(4)46-42(57)35-23-22-27-51(35)44(59)34(28-29(2)3)49-41(56)31(5)47-43(38)58/h9-21,24,29-35,38H,8,22-23,25-28H2,1-7H3,(H2,45,54)(H,46,57)(H,47,58)(H,48,55)(H,49,56) |
| InChI Key | XBMKGMHZBZQOAE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H63N7O9 |
| Molecular Weight | 834.00 g/mol |
| Exact Mass | 833.46872661 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6193 | 61.93% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.8086 | 80.86% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9077 | 90.77% |
| P-glycoprotein inhibitior | + | 0.7672 | 76.72% |
| P-glycoprotein substrate | + | 0.8032 | 80.32% |
| CYP3A4 substrate | + | 0.6894 | 68.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.7863 | 78.63% |
| CYP2C9 inhibition | - | 0.9211 | 92.11% |
| CYP2C19 inhibition | - | 0.9229 | 92.29% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | + | 0.5151 | 51.51% |
| CYP inhibitory promiscuity | - | 0.9905 | 99.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5341 | 53.41% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.7828 | 78.28% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3656 | 36.56% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8200 | 82.00% |
| Acute Oral Toxicity (c) | III | 0.6458 | 64.58% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.6792 | 67.92% |
| Thyroid receptor binding | + | 0.6173 | 61.73% |
| Glucocorticoid receptor binding | + | 0.7529 | 75.29% |
| Aromatase binding | + | 0.5298 | 52.98% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.8045 | 80.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7714 | 77.14% |
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 | 99.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 96.26% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.99% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.22% | 96.61% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.17% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.14% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.17% | 85.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.01% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.38% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.74% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.42% | 82.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.96% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.54% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.90% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.74% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.50% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.88% | 95.62% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.39% | 96.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL1628481 | P35414 | Apelin receptor | 84.68% | 97.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.50% | 97.64% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.68% | 98.59% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.34% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.95% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.69% | 95.27% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.67% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.26% | 88.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.02% | 98.57% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.39% | 92.32% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.27% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.19% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162983538 |
| LOTUS | LTS0128842 |
| wikiData | Q104200814 |