Ac-DL-Phe-Gly-DL-xiThr-DL-xiThr(1)-DL-Leu-DL-Lys(2)-DL-Tyr-DL-Pro-DL-Ser(3)-DL-Asp(1)-DL-Ala(indol-2-yl)-DL-Glu(3)-DL-Glu(2)-DL-Tyr-OH
| Internal ID | 649cd1c3-b2e0-4546-a067-720ae43dd6ca |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[[30-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-2-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C3CCC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)CC4=CC5=CC=CC=C5N4)NC(=O)C6CCCN6C(=O)C(NC2=O)CC7=CC=C(C=C7)O)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)CC(C)C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC9=CC=CC=C9)NC(=O)C |
| SMILES (Isomeric) | CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C3CCC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)CC4=CC5=CC=CC=C5N4)NC(=O)C6CCCN6C(=O)C(NC2=O)CC7=CC=C(C=C7)O)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)CC(C)C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC9=CC=CC=C9)NC(=O)C |
| InChI | InChI=1S/C84H106N16O24/c1-43(2)34-58-76(113)89-55-18-11-12-32-85-66(105)30-28-56(75(112)96-63(84(121)122)37-49-22-26-53(104)27-23-49)90-74(111)57-29-31-68(107)123-42-64(97-80(117)65-19-13-33-100(65)83(120)62(95-73(55)110)36-48-20-24-52(103)25-21-48)79(116)93-61(78(115)92-60(77(114)91-57)39-51-38-50-16-9-10-17-54(50)88-51)40-69(108)124-45(4)71(82(119)94-58)99-81(118)70(44(3)101)98-67(106)41-86-72(109)59(87-46(5)102)35-47-14-7-6-8-15-47/h6-10,14-17,20-27,38,43-45,55-65,70-71,88,101,103-104H,11-13,18-19,28-37,39-42H2,1-5H3,(H,85,105)(H,86,109)(H,87,102)(H,89,113)(H,90,111)(H,91,114)(H,92,115)(H,93,116)(H,94,119)(H,95,110)(H,96,112)(H,97,117)(H,98,106)(H,99,118)(H,121,122) |
| InChI Key | SSXIRHWTKBSKKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C84H106N16O24 |
| Molecular Weight | 1723.80 g/mol |
| Exact Mass | 1722.75658831 g/mol |
| Topological Polar Surface Area (TPSA) | 594.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | -2.94 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7346 | 73.46% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3356 | 33.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8032 | 80.32% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8736 | 87.36% |
| CYP3A4 substrate | + | 0.7589 | 75.89% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | - | 0.6084 | 60.84% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8291 | 82.91% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.9449 | 94.49% |
| CYP2C8 inhibition | + | 0.8494 | 84.94% |
| CYP inhibitory promiscuity | - | 0.5995 | 59.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7967 | 79.67% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5319 | 53.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8941 | 89.41% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4765 | 47.65% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.5643 | 56.43% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | + | 0.7374 | 73.74% |
| Glucocorticoid receptor binding | + | 0.8169 | 81.69% |
| Aromatase binding | + | 0.7769 | 77.69% |
| PPAR gamma | + | 0.7724 | 77.24% |
| Honey bee toxicity | - | 0.6253 | 62.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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 | 100.00% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 99.32% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.81% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.71% | 92.97% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.55% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.49% | 90.20% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.06% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.03% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.17% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.03% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.55% | 82.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.97% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.72% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.98% | 88.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.49% | 99.17% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.04% | 95.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.39% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.12% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.59% | 93.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.00% | 89.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.70% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 89.97% | 97.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.89% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.02% | 96.85% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.22% | 95.83% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.00% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.14% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.61% | 95.50% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 86.23% | 88.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.34% | 97.23% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 84.81% | 99.52% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.10% | 90.17% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.23% | 95.93% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.11% | 82.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.05% | 96.67% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.74% | 96.39% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.62% | 98.33% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 82.49% | 93.90% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.24% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.87% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.33% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.11% | 92.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.04% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 153274455 |
| LOTUS | LTS0202252 |
| wikiData | Q104197622 |