N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-(3-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide
| Internal ID | 4244874d-6014-495f-a508-c80b125a9513 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-(3-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C104H170N24O27/c1-24-28-29-30-31-32-33-35-67(131)49-78(132)115-70(27-4)103(153)128-45-34-36-77(128)98(148)126-81(55(13)14)101(151)121-73(46-51(5)6)95(145)111-56(15)83(133)108-60(19)89(139)120-74(47-52(7)8)96(146)125-80(54(11)12)100(150)114-58(17)85(135)109-63(22)90(140)124-79(53(9)10)99(149)113-57(16)84(134)107-59(18)86(136)117-69(26-3)92(142)127-82-64(23)155-104(154)75(48-65-37-39-66(130)40-38-65)122-94(144)72(42-44-106)119-93(143)71(41-43-105)118-88(138)62(21)110-91(141)68(25-2)116-87(137)61(20)112-97(147)76(50-129)123-102(82)152/h25-27,37-40,51-64,67,71-77,79-82,129-131H,24,28-36,41-50,105-106H2,1-23H3,(H,107,134)(H,108,133)(H,109,135)(H,110,141)(H,111,145)(H,112,147)(H,113,149)(H,114,150)(H,115,132)(H,116,137)(H,117,136)(H,118,138)(H,119,143)(H,120,139)(H,121,151)(H,122,144)(H,123,152)(H,124,140)(H,125,146)(H,126,148)(H,127,142) |
| InChI Key | HHDQRNAQGXUIRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C104H170N24O27 |
| Molecular Weight | 2188.60 g/mol |
| Exact Mass | 2188.2700811 g/mol |
| Topological Polar Surface Area (TPSA) | 770.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-(3-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/eb3300d0-8695-11ee-99c8-cd68dda07361.jpg "2D Structure of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-(3-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.89% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.78% | 89.63% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.68% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.47% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.46% | 93.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.21% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.14% | 99.35% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.00% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.70% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.56% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.51% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.19% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.16% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.93% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.41% | 98.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 96.28% | 90.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 96.15% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.34% | 97.14% |
| CHEMBL3468 | P55210 | Caspase-7 | 95.13% | 95.68% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.13% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.99% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.98% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.73% | 96.47% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 94.30% | 95.20% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.16% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.72% | 92.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.30% | 91.19% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.01% | 91.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.70% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.67% | 100.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 92.37% | 91.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.05% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.54% | 97.29% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.55% | 94.80% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.03% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.67% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.02% | 98.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.01% | 97.23% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 88.56% | 92.32% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.27% | 85.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.00% | 95.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 87.96% | 88.10% |
| CHEMBL268 | P43235 | Cathepsin K | 87.73% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.22% | 91.81% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.05% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.79% | 95.38% |
| CHEMBL4801 | P29466 | Caspase-1 | 85.65% | 96.85% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.42% | 98.35% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.23% | 88.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.73% | 92.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.64% | 93.03% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.33% | 96.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.94% | 96.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.84% | 94.33% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 83.72% | 92.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.54% | 98.03% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.16% | 88.42% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 83.14% | 98.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.69% | 93.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.63% | 93.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 81.22% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.98% | 95.83% |
| CHEMBL227 | P30556 | Type-1 angiotensin II receptor | 80.29% | 99.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162971358 |
| LOTUS | LTS0202192 |
| wikiData | Q104167852 |