N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide
| Internal ID | 2eb9d52e-cf71-4efb-bd41-f1be5e6dd1ef |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide |
| SMILES (Canonical) | CCCCCC(CC(=O)NC(=CC)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(=CC)C(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)C)CCO)CCN)CCCCN)C)O |
| SMILES (Isomeric) | CCCCCC(CC(=O)NC(=CC)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(=CC)C(=O)NC2C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)C)CCO)CCN)CCCCN)C)O |
| InChI | InChI=1S/C93H161N21O25/c1-21-24-25-29-55(118)43-69(120)97-57(23-3)92(137)114-38-28-31-67(114)85(130)106-65(44-116)83(128)104-63(41-47(6)7)81(126)109-71(50(12)13)89(134)107-66(45-117)84(129)105-64(42-48(8)9)82(127)110-74(53(18)19)90(135)111-72(51(14)15)87(132)100-58(32-33-68(96)119)77(122)103-62(40-46(4)5)80(125)108-70(49(10)11)86(131)98-56(22-2)76(121)113-75-54(20)139-93(138)61(30-26-27-36-94)102-78(123)59(34-37-95)99-79(124)60(35-39-115)101-88(133)73(52(16)17)112-91(75)136/h22-23,46-55,58-67,70-75,115-118H,21,24-45,94-95H2,1-20H3,(H2,96,119)(H,97,120)(H,98,131)(H,99,124)(H,100,132)(H,101,133)(H,102,123)(H,103,122)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,125)(H,109,126)(H,110,127)(H,111,135)(H,112,136)(H,113,121) |
| InChI Key | PNYJYQBTHZMNBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C93H161N21O25 |
| Molecular Weight | 1973.40 g/mol |
| Exact Mass | 1972.19724971 g/mol |
| Topological Polar Surface Area (TPSA) | 717.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | -3.91 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 56 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/da948100-85d2-11ee-9a19-2923250a5fab.jpg "2D Structure of N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6269 | 62.69% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5413 | 54.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.9099 | 90.99% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9816 | 98.16% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8789 | 87.89% |
| CYP3A4 substrate | + | 0.7483 | 74.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.8100 | 81.00% |
| CYP2C9 inhibition | - | 0.8847 | 88.47% |
| CYP2C19 inhibition | - | 0.8808 | 88.08% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | - | 0.8974 | 89.74% |
| CYP2C8 inhibition | + | 0.7886 | 78.86% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5250 | 52.50% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7594 | 75.94% |
| Skin corrosion | - | 0.9049 | 90.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7080 | 70.80% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5364 | 53.64% |
| skin sensitisation | - | 0.8525 | 85.25% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7145 | 71.45% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | - | 0.4768 | 47.68% |
| Androgen receptor binding | + | 0.7466 | 74.66% |
| Thyroid receptor binding | + | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | + | 0.8061 | 80.61% |
| Aromatase binding | + | 0.8066 | 80.66% |
| PPAR gamma | + | 0.7808 | 78.08% |
| Honey bee toxicity | - | 0.6868 | 68.68% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8374 | 83.74% |
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 | 99.79% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.68% | 89.63% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.32% | 96.85% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.12% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.89% | 97.25% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 98.84% | 92.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.35% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.15% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.09% | 93.56% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 98.06% | 95.20% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.84% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.84% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.76% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 97.54% | 96.11% |
| CHEMBL3468 | P55210 | Caspase-7 | 97.32% | 95.68% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.94% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.46% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.21% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.15% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.86% | 91.81% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.69% | 88.42% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.09% | 96.67% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 94.29% | 97.50% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.22% | 98.94% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.15% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.15% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.07% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.05% | 93.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.98% | 95.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 92.90% | 92.32% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.86% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.75% | 91.19% |
| CHEMBL1801 | P00747 | Plasminogen | 92.51% | 92.44% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.51% | 97.29% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.28% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.02% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.85% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.82% | 92.86% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.63% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.59% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.55% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.50% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 91.32% | 93.18% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.11% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.95% | 92.12% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.83% | 98.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.64% | 82.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.50% | 96.90% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 89.57% | 97.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.50% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.00% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.47% | 98.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.09% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.80% | 93.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.57% | 92.88% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.51% | 94.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.58% | 95.83% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.41% | 97.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.09% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.86% | 93.03% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 84.63% | 85.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.56% | 96.33% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 84.11% | 99.77% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.87% | 97.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.82% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL2334 | P42574 | Caspase-3 | 82.74% | 98.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.19% | 90.24% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.83% | 96.67% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 81.31% | 94.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.78% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.57% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163062335 |
| LOTUS | LTS0011292 |
| wikiData | Q104195121 |