N-[1-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(1-aminoethyl)-3-benzyl-12,16-dimethyl-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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide
| Internal ID | 013f3e68-19f8-4ac3-8847-e69eaa0f2eaa |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(1-aminoethyl)-3-benzyl-12,16-dimethyl-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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C86H139N21O22/c1-22-25-27-33-55(108)38-61(109)97-57(24-3)85(127)107-35-30-34-60(107)78(120)99-58(36-40(4)5)77(119)94-49(17)71(113)92-47(15)69(111)91-48(16)70(112)93-50(18)73(115)101-63(41(6)7)79(121)89-39-62(110)90-46(14)72(114)102-64(42(8)9)80(122)95-51(19)74(116)103-65(43(10)11)81(123)98-56(23-2)76(118)106-68-53(21)129-86(128)59(37-54-31-28-26-29-32-54)100-82(124)66(44(12)87)105-83(125)67(45(13)88)104-75(117)52(20)96-84(68)126/h23-24,26,28-29,31-32,40-53,55,58-60,63-68,108H,22,25,27,30,33-39,87-88H2,1-21H3,(H,89,121)(H,90,110)(H,91,111)(H,92,113)(H,93,112)(H,94,119)(H,95,122)(H,96,126)(H,97,109)(H,98,123)(H,99,120)(H,100,124)(H,101,115)(H,102,114)(H,103,116)(H,104,117)(H,105,125)(H,106,118) |
| InChI Key | QPBOSUOSUAJYJU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C86H139N21O22 |
| Molecular Weight | 1819.20 g/mol |
| Exact Mass | 1818.04035515 g/mol |
| Topological Polar Surface Area (TPSA) | 643.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | -4.23 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 43 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(1-aminoethyl)-3-benzyl-12,16-dimethyl-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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/59301f40-7f01-11ee-8e21-35b62c984253.jpg "2D Structure of N-[1-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(1-aminoethyl)-3-benzyl-12,16-dimethyl-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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6715 | 67.15% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4434 | 44.34% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8134 | 81.34% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9820 | 98.20% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8887 | 88.87% |
| CYP3A4 substrate | + | 0.7523 | 75.23% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8282 | 82.82% |
| CYP3A4 inhibition | - | 0.5881 | 58.81% |
| CYP2C9 inhibition | - | 0.8624 | 86.24% |
| CYP2C19 inhibition | - | 0.8519 | 85.19% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | - | 0.8884 | 88.84% |
| CYP2C8 inhibition | + | 0.7931 | 79.31% |
| CYP inhibitory promiscuity | - | 0.9375 | 93.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5675 | 56.75% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7645 | 76.45% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7083 | 70.83% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | III | 0.5580 | 55.80% |
| Estrogen receptor binding | + | 0.6778 | 67.78% |
| Androgen receptor binding | + | 0.7648 | 76.48% |
| Thyroid receptor binding | + | 0.6736 | 67.36% |
| Glucocorticoid receptor binding | + | 0.7574 | 75.74% |
| Aromatase binding | + | 0.7415 | 74.15% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.7004 | 70.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9473 | 94.73% |
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 | 99.98% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.91% | 89.63% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.43% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.10% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.45% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.30% | 98.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.96% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.62% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.07% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.72% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.49% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.35% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.91% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.43% | 95.52% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.42% | 96.85% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.03% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.93% | 93.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.77% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.17% | 88.42% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.38% | 98.24% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.14% | 94.66% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.96% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.80% | 91.81% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.54% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.32% | 93.67% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 89.87% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.05% | 95.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.56% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.43% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.35% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.61% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.84% | 100.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 85.15% | 95.68% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.07% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.90% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.29% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.11% | 97.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.14% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.75% | 92.88% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.46% | 98.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.09% | 97.23% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.60% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062351 |
| LOTUS | LTS0119251 |
| wikiData | Q104196047 |