Ac-DL-N(Me)xiIle-DL-Orn(1)-DL-Phe-DL-Pro-DL-xiIle-DL-xiIle-(1)
| Internal ID | bba25e05-5d36-47b6-930f-f92e2bfce2b0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[acetyl(methyl)amino]-N-[3-benzyl-12,15-di(butan-2-yl)-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H63N7O7/c1-9-24(4)32-37(51)41-21-15-19-29(42-39(53)34(26(6)11-3)46(8)27(7)48)35(49)43-30(23-28-17-13-12-14-18-28)40(54)47-22-16-20-31(47)36(50)44-33(25(5)10-2)38(52)45-32/h12-14,17-18,24-26,29-34H,9-11,15-16,19-23H2,1-8H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52) |
| InChI Key | YBIGNOKMKPRNRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H63N7O7 |
| Molecular Weight | 754.00 g/mol |
| Exact Mass | 753.47889737 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7907 | 79.07% |
| Caco-2 | - | 0.8557 | 85.57% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3715 | 37.15% |
| OATP2B1 inhibitior | + | 0.5656 | 56.56% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | + | 0.7758 | 77.58% |
| P-glycoprotein substrate | + | 0.8613 | 86.13% |
| CYP3A4 substrate | + | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 0.5680 | 56.80% |
| CYP2D6 substrate | - | 0.8080 | 80.80% |
| CYP3A4 inhibition | - | 0.9355 | 93.55% |
| CYP2C9 inhibition | - | 0.8533 | 85.33% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | - | 0.9348 | 93.48% |
| CYP2C8 inhibition | - | 0.5660 | 56.60% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6751 | 67.51% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4423 | 44.23% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5600 | 56.00% |
| skin sensitisation | - | 0.9027 | 90.27% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6475 | 64.75% |
| Acute Oral Toxicity (c) | III | 0.6724 | 67.24% |
| Estrogen receptor binding | + | 0.7856 | 78.56% |
| Androgen receptor binding | + | 0.5810 | 58.10% |
| Thyroid receptor binding | + | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | + | 0.6191 | 61.91% |
| PPAR gamma | + | 0.7667 | 76.67% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7716 | 77.16% |
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 | 99.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.81% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.35% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.92% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.59% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.72% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.98% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.26% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.95% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.90% | 90.17% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 88.59% | 90.65% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.26% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.14% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.87% | 97.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.15% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.04% | 99.18% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.71% | 88.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.63% | 95.83% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.28% | 98.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75081505 |
| LOTUS | LTS0058055 |
| wikiData | Q104201532 |