5-[[5-Amino-1-[[1-[[1-[[5-amino-1-[[6,15-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydodec-5-enoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
| Internal ID | 397d6b57-f783-451c-956c-f7e8641f39ef |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,15-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydodec-5-enoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C86H148N18O23/c1-18-20-21-22-23-24-25-26-52(105)42-68(110)91-58(37-44(3)4)78(118)96-57(31-36-69(111)112)73(113)92-55(29-34-66(89)108)76(116)102-70(49(13)14)84(124)99-62(41-48(11)12)81(121)94-54(28-33-65(88)107)75(115)101-63-43-127-86(126)72(51(17)19-2)104-77(117)56(30-35-67(90)109)95-79(119)59(38-45(5)6)98-82(122)60(39-46(7)8)97-74(114)53(27-32-64(87)106)93-80(120)61(40-47(9)10)100-85(125)71(50(15)16)103-83(63)123/h24-25,44-63,70-72,105H,18-23,26-43H2,1-17H3,(H2,87,106)(H2,88,107)(H2,89,108)(H2,90,109)(H,91,110)(H,92,113)(H,93,120)(H,94,121)(H,95,119)(H,96,118)(H,97,114)(H,98,122)(H,99,124)(H,100,125)(H,101,115)(H,102,116)(H,103,123)(H,104,117)(H,111,112) |
| InChI Key | YBURQIMZBFFKPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C86H148N18O23 |
| Molecular Weight | 1802.20 g/mol |
| Exact Mass | 1801.09647304 g/mol |
| Topological Polar Surface Area (TPSA) | 664.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 51 |
| There are no found synonyms. |
![2D Structure of 5-[[5-Amino-1-[[1-[[1-[[5-amino-1-[[6,15-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydodec-5-enoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/af812ae0-854d-11ee-819c-c9440f9f64d9.jpg "2D Structure of 5-[[5-Amino-1-[[1-[[1-[[5-amino-1-[[6,15-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydodec-5-enoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6371 | 63.71% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5675 | 56.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8086 | 80.86% |
| OATP1B3 inhibitior | + | 0.8786 | 87.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9553 | 95.53% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8695 | 86.95% |
| CYP3A4 substrate | + | 0.7296 | 72.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | + | 0.5415 | 54.15% |
| CYP2C9 inhibition | - | 0.9272 | 92.72% |
| CYP2C19 inhibition | - | 0.9158 | 91.58% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.9228 | 92.28% |
| CYP2C8 inhibition | + | 0.7383 | 73.83% |
| CYP inhibitory promiscuity | - | 0.9842 | 98.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7153 | 71.53% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.7064 | 70.64% |
| Estrogen receptor binding | - | 0.4767 | 47.67% |
| Androgen receptor binding | + | 0.7490 | 74.90% |
| Thyroid receptor binding | + | 0.7300 | 73.00% |
| Glucocorticoid receptor binding | + | 0.7989 | 79.89% |
| Aromatase binding | + | 0.8025 | 80.25% |
| PPAR gamma | + | 0.7931 | 79.31% |
| Honey bee toxicity | - | 0.7387 | 73.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8226 | 82.26% |
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 | 99.93% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.86% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.70% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.14% | 99.17% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.90% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 98.51% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.48% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.27% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 98.08% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.90% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.88% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.82% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 96.54% | 96.11% |
| CHEMBL1801 | P00747 | Plasminogen | 96.33% | 92.44% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.24% | 95.71% |
| CHEMBL3776 | Q14790 | Caspase-8 | 94.97% | 97.06% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 94.59% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 94.40% | 89.50% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 94.07% | 93.85% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 94.05% | 92.32% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.40% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.37% | 94.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.35% | 97.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.22% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.88% | 88.42% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.79% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.78% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.33% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.28% | 97.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.93% | 96.90% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 91.87% | 95.20% |
| CHEMBL3468 | P55210 | Caspase-7 | 91.53% | 95.68% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 91.38% | 98.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.23% | 97.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.94% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.19% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.11% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.07% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.75% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.23% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.12% | 91.81% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 89.10% | 92.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.02% | 98.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.64% | 95.38% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 87.82% | 92.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.72% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.39% | 97.64% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 86.40% | 94.55% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.72% | 93.04% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.50% | 82.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.29% | 100.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.09% | 98.57% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 84.88% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.35% | 97.14% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.30% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.39% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.31% | 96.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.60% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.02% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.52% | 94.80% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.03% | 90.20% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.69% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.68% | 96.38% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.29% | 96.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.10% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814495 |
| LOTUS | LTS0108493 |
| wikiData | Q104201542 |