5-[[1-[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-Amino-1-[[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-12-butan-2-yl-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]amino]-5-oxopentanoic acid
| Internal ID | 48a93706-0088-4435-ab10-2249feb5f874 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[1-[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-12-butan-2-yl-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C91H155N21O26/c1-20-51(18)72-88(134)99-57(34-38-113)77(123)97-56(33-36-93)76(122)100-58(27-23-24-35-92)91(137)138-52(19)73(89(135)110-72)111-74(120)53(21-2)96-84(130)68(47(10)11)106-78(124)59(39-44(4)5)101-75(121)55(31-32-65(94)116)98-85(131)70(49(14)15)109-87(133)71(50(16)17)108-80(126)61(41-46(8)9)103-82(128)63(43-115)105-86(132)69(48(12)13)107-79(125)60(40-45(6)7)102-81(127)62(42-114)104-83(129)64-28-26-37-112(64)90(136)54(22-3)95-66(117)29-25-30-67(118)119/h21-22,44-52,55-64,68-73,113-115H,20,23-43,92-93H2,1-19H3,(H2,94,116)(H,95,117)(H,96,130)(H,97,123)(H,98,131)(H,99,134)(H,100,122)(H,101,121)(H,102,127)(H,103,128)(H,104,129)(H,105,132)(H,106,124)(H,107,125)(H,108,126)(H,109,133)(H,110,135)(H,111,120)(H,118,119) |
| InChI Key | FLJZFCSEBDJGSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C91H155N21O26 |
| Molecular Weight | 1959.30 g/mol |
| Exact Mass | 1958.14521413 g/mol |
| Topological Polar Surface Area (TPSA) | 734.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -4.59 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 55 |
| There are no found synonyms. |
![2D Structure of 5-[[1-[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-Amino-1-[[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-12-butan-2-yl-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f941bd50-7e99-11ee-a6cc-2321e2440167.jpg "2D Structure of 5-[[1-[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[5-Amino-1-[[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-12-butan-2-yl-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5905 | 59.05% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5231 | 52.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8203 | 82.03% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9740 | 97.40% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8723 | 87.23% |
| CYP3A4 substrate | + | 0.7440 | 74.40% |
| CYP2C9 substrate | - | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.8493 | 84.93% |
| CYP2C9 inhibition | - | 0.8979 | 89.79% |
| CYP2C19 inhibition | - | 0.8729 | 87.29% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.8931 | 89.31% |
| CYP2C8 inhibition | + | 0.7663 | 76.63% |
| CYP inhibitory promiscuity | - | 0.9761 | 97.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6980 | 69.80% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6866 | 68.66% |
| Acute Oral Toxicity (c) | III | 0.5754 | 57.54% |
| Estrogen receptor binding | - | 0.4743 | 47.43% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.7281 | 72.81% |
| Glucocorticoid receptor binding | + | 0.8013 | 80.13% |
| Aromatase binding | + | 0.8093 | 80.93% |
| PPAR gamma | + | 0.7856 | 78.56% |
| Honey bee toxicity | - | 0.6886 | 68.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4347 | 43.47% |
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 | 99.97% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.61% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.66% | 98.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.48% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.87% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.80% | 93.56% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 97.70% | 95.20% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.58% | 92.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.34% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.17% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.06% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.90% | 94.66% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 96.28% | 98.94% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.20% | 97.64% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.00% | 88.42% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.80% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.69% | 99.17% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.41% | 96.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.31% | 89.63% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.65% | 98.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.31% | 98.05% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 93.80% | 97.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.69% | 91.19% |
| CHEMBL3468 | P55210 | Caspase-7 | 93.62% | 95.68% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.61% | 96.67% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.43% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.40% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.35% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.31% | 95.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 93.04% | 92.32% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.93% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 92.13% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.90% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.85% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.80% | 98.75% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.54% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.47% | 100.00% |
| CHEMBL1801 | P00747 | Plasminogen | 90.41% | 92.44% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.11% | 98.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.08% | 90.71% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.77% | 97.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.37% | 96.90% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.27% | 82.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.91% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.37% | 100.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 87.69% | 85.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.51% | 97.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.90% | 94.75% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.64% | 96.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.38% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.13% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.92% | 93.18% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.80% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.29% | 95.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.28% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.11% | 89.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.67% | 82.69% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.34% | 90.20% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.18% | 91.81% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 84.09% | 98.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.81% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.72% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.30% | 96.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.98% | 96.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.95% | 95.83% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.84% | 97.64% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.18% | 97.06% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.70% | 92.12% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.58% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.20% | 96.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
| CHEMBL2334 | P42574 | Caspase-3 | 80.25% | 98.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163076916 |
| LOTUS | LTS0047983 |
| wikiData | Q104166506 |