For-DL-Leu-DL-xiThr(1)-DL-Phe-DL-Val-DL-Tyr-DL-Trp-(1)
| Internal ID | a67bc404-32af-4904-b69e-3871ce74ed83 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-16-methyl-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2-formamido-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H55N7O9/c1-25(2)19-34(47-24-53)40(55)52-39-27(5)61-45(60)37(22-30-23-46-33-14-10-9-13-32(30)33)50-41(56)35(21-29-15-17-31(54)18-16-29)48-43(58)38(26(3)4)51-42(57)36(49-44(39)59)20-28-11-7-6-8-12-28/h6-18,23-27,34-39,46,54H,19-22H2,1-5H3,(H,47,53)(H,48,58)(H,49,59)(H,50,56)(H,51,57)(H,52,55) |
| InChI Key | LVGMCXZPNJMSFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H55N7O9 |
| Molecular Weight | 838.00 g/mol |
| Exact Mass | 837.40612636 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9036 | 90.36% |
| Caco-2 | - | 0.8748 | 87.48% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4435 | 44.35% |
| OATP2B1 inhibitior | - | 0.5588 | 55.88% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.6467 | 64.67% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | + | 0.7714 | 77.14% |
| P-glycoprotein substrate | + | 0.8546 | 85.46% |
| CYP3A4 substrate | + | 0.7071 | 70.71% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.8130 | 81.30% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | - | 0.7914 | 79.14% |
| CYP2D6 inhibition | - | 0.8390 | 83.90% |
| CYP1A2 inhibition | - | 0.8947 | 89.47% |
| CYP2C8 inhibition | + | 0.6632 | 66.32% |
| CYP inhibitory promiscuity | - | 0.5543 | 55.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5401 | 54.01% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9197 | 91.97% |
| Skin irritation | - | 0.8165 | 81.65% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6694 | 66.94% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5591 | 55.91% |
| skin sensitisation | - | 0.8848 | 88.48% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6877 | 68.77% |
| Acute Oral Toxicity (c) | III | 0.5410 | 54.10% |
| Estrogen receptor binding | + | 0.8022 | 80.22% |
| Androgen receptor binding | + | 0.7354 | 73.54% |
| Thyroid receptor binding | + | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | + | 0.6862 | 68.62% |
| Aromatase binding | + | 0.5886 | 58.86% |
| PPAR gamma | + | 0.7889 | 78.89% |
| Honey bee toxicity | - | 0.7332 | 73.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9331 | 93.31% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.71% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.14% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.64% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.48% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.90% | 90.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.83% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.36% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.16% | 83.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.31% | 93.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.61% | 95.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.87% | 88.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.64% | 98.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.52% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.37% | 93.04% |
| CHEMBL268 | P43235 | Cathepsin K | 88.36% | 96.85% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.89% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.81% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.73% | 97.14% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 84.40% | 88.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.37% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.33% | 95.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.08% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.00% | 93.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.04% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.05% | 96.47% |
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compound!
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| PubChem | 152772142 |
| LOTUS | LTS0012142 |
| wikiData | Q104171362 |