N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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]-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 | dfd6909c-e0a0-4893-ae08-65f1a2874176 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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]-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)CNC(=O)C(NC2=O)CC(C)C)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)CNC(=O)C(NC2=O)CC(C)C)CCN)CCCCN)C)O |
| InChI | InChI=1S/C92H159N21O24/c1-21-24-25-29-55(116)42-69(118)97-57(23-3)91(135)113-37-28-31-67(113)85(129)106-65(44-114)83(127)103-63(40-48(8)9)81(125)109-72(51(14)15)88(132)107-66(45-115)84(128)104-64(41-49(10)11)82(126)110-74(53(18)19)89(133)111-73(52(16)17)87(131)100-58(32-33-68(95)117)78(122)102-62(39-47(6)7)80(124)108-71(50(12)13)86(130)99-56(22-2)77(121)112-75-54(20)137-92(136)60(30-26-27-35-93)101-79(123)59(34-36-94)98-70(119)43-96-76(120)61(38-46(4)5)105-90(75)134/h22-23,46-55,58-67,71-75,114-116H,21,24-45,93-94H2,1-20H3,(H2,95,117)(H,96,120)(H,97,118)(H,98,119)(H,99,130)(H,100,131)(H,101,123)(H,102,122)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,132)(H,108,124)(H,109,125)(H,110,126)(H,111,133)(H,112,121) |
| InChI Key | ZHVAHWMKMXITOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C92H159N21O24 |
| Molecular Weight | 1943.40 g/mol |
| Exact Mass | 1942.18668502 g/mol |
| Topological Polar Surface Area (TPSA) | 697.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | -3.27 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 55 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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]-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/a048ada0-85c4-11ee-84d9-51477c7a7e65.jpg "2D Structure of N-[1-[[1-[[1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-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]-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 | - | 0.8585 | 85.85% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5413 | 54.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8121 | 81.21% |
| OATP1B3 inhibitior | + | 0.9099 | 90.99% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9783 | 97.83% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8855 | 88.55% |
| CYP3A4 substrate | + | 0.7513 | 75.13% |
| 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 | + | 0.8022 | 80.22% |
| 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 | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7206 | 72.06% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5739 | 57.39% |
| skin sensitisation | - | 0.8525 | 85.25% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7796 | 77.96% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | - | 0.4748 | 47.48% |
| Androgen receptor binding | + | 0.7435 | 74.35% |
| Thyroid receptor binding | + | 0.7236 | 72.36% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.8054 | 80.54% |
| PPAR gamma | + | 0.7803 | 78.03% |
| Honey bee toxicity | - | 0.6622 | 66.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 99.96% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.87% | 98.95% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.43% | 96.85% |
| CHEMBL3468 | P55210 | Caspase-7 | 99.30% | 95.68% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.26% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.24% | 89.63% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.09% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.08% | 98.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 98.64% | 96.11% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 98.49% | 92.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.46% | 94.66% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 98.28% | 95.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.22% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.03% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.93% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.52% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.13% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.09% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.83% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.79% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL1801 | P00747 | Plasminogen | 96.57% | 92.44% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 96.15% | 98.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.10% | 99.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.80% | 98.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.73% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 95.53% | 95.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.23% | 88.42% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.04% | 90.24% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.04% | 96.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.84% | 98.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.65% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.46% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 94.35% | 96.90% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 94.26% | 95.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.95% | 95.38% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.95% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.66% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.61% | 94.80% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 93.16% | 93.18% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 92.98% | 92.32% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 92.92% | 98.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.42% | 82.69% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.88% | 92.12% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 91.52% | 83.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.39% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.35% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.32% | 92.86% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 91.13% | 97.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.08% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.81% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.62% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.00% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.94% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.65% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.25% | 97.29% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 88.14% | 99.77% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.80% | 94.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.55% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.20% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 86.54% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.52% | 96.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.07% | 96.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.61% | 92.88% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.58% | 96.67% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.49% | 90.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.19% | 95.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.95% | 99.35% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.88% | 96.31% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.82% | 97.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.81% | 98.59% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.56% | 96.21% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.12% | 94.64% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.06% | 91.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.97% | 95.83% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.89% | 96.39% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.82% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.48% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.19% | 93.03% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.51% | 95.27% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
| CHEMBL2334 | P42574 | Caspase-3 | 80.04% | 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.
To see more specific details click the taxa you are interested in.
| Rhinacanthus nasutus |
| PubChem | 163059511 |
| LOTUS | LTS0254929 |
| wikiData | Q105257719 |