Unk-Abu(2,3-dehydro)-Pro-D-Ser-D-Leu-D-Val-D-Ser-D-Leu-D-Val-Val-D-Gln-Leu-D-Val-Abu(2,3-dehydro)-D-aThr(1)-Ile-Hse-D-Dab-Lys-(1)
| Internal ID | 8093e03d-6a30-4855-abe0-2d6fa3c2003a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2R)-N-[(2S)-1-[[(2R)-1-[[(Z)-1-[[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-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]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2S)-1-[(Z)-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)CC)CCO)CCN)CCCCN)C)O |
| SMILES (Isomeric) | CCCCCC(CC(=O)N/C(=C\C)/C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N/C(=C\C)/C(=O)N[C@@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)CCO)CCN)CCCCN)C)O |
| InChI | InChI=1S/C94H163N21O25/c1-21-25-26-30-56(119)44-70(121)98-58(24-4)93(138)115-39-29-32-68(115)86(131)107-66(45-117)84(129)105-64(42-48(7)8)82(127)110-72(51(13)14)89(134)108-67(46-118)85(130)106-65(43-49(9)10)83(128)111-74(53(17)18)90(135)112-73(52(15)16)88(133)101-59(33-34-69(97)120)78(123)104-63(41-47(5)6)81(126)109-71(50(11)12)87(132)99-57(23-3)77(122)114-76-55(20)140-94(139)62(31-27-28-37-95)103-79(124)60(35-38-96)100-80(125)61(36-40-116)102-91(136)75(54(19)22-2)113-92(76)137/h23-24,47-56,59-68,71-76,116-119H,21-22,25-46,95-96H2,1-20H3,(H2,97,120)(H,98,121)(H,99,132)(H,100,125)(H,101,133)(H,102,136)(H,103,124)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,134)(H,109,126)(H,110,127)(H,111,128)(H,112,135)(H,113,137)(H,114,122)/b57-23-,58-24-/t54-,55+,56?,59+,60+,61-,62-,63-,64+,65+,66+,67+,68-,71+,72+,73-,74+,75-,76+/m0/s1 |
| InChI Key | PQXDAQPDGVWOTE-ZJOVYRACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C94H163N21O25 |
| Molecular Weight | 1987.40 g/mol |
| Exact Mass | 1987.21625461 g/mol |
| Topological Polar Surface Area (TPSA) | 717.00 Ų |
| XlogP | 2.30 |
| RefChem:190283 |
| (2R)-N-((2S)-1-(((2R)-1-(((Z)-1-(((3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-((2S)-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)-2-(((2S)-2-(((2R)-2-(((2R)-2-(((2R)-3-hydroxy-2-(((2R)-2-(((2R)-2-(((2R)-3-hydroxy-2-(((2S)-1-((Z)-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 |
| (2R)-N-((2S)-1-(((2R)-1-(((Z)-1-(((3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-((2S)-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)-2-(((2S)-2-(((2R)-2-(((2R)-2-(((2R)-3-hydroxy-2-(((2R)-2-(((2S)-2-(((2S)-3-hydroxy-2-(((2R)-1-((Z)-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 |
| (2R)-N-[(2S)-1-[[(2R)-1-[[(Z)-1-[[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-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]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2S)-1-[(Z)-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 |
| (2R)-N-[(2S)-1-[[(2R)-1-[[(Z)-1-[[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2S)-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]-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-[(Z)-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 |
| CHEBI:219721 |
| 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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.98% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.76% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.22% | 89.63% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.21% | 96.85% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 98.91% | 92.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.90% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.65% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 98.64% | 98.10% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.42% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.21% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.13% | 93.56% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 97.83% | 95.20% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.52% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.27% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.94% | 98.05% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.88% | 97.64% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 96.69% | 96.11% |
| CHEMBL1801 | P00747 | Plasminogen | 96.49% | 92.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.08% | 88.42% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.86% | 91.81% |
| CHEMBL3468 | P55210 | Caspase-7 | 95.80% | 95.68% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.55% | 90.08% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.31% | 98.94% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 94.40% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.22% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.04% | 95.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 93.98% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.89% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.43% | 95.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.24% | 98.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.16% | 92.86% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.15% | 93.10% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.38% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.30% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.28% | 82.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.25% | 97.29% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.09% | 93.67% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 91.85% | 92.32% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 91.73% | 98.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.60% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.50% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 91.33% | 97.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.08% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.07% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.67% | 93.18% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.31% | 95.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.30% | 92.12% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.16% | 94.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.72% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.65% | 97.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.51% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.50% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.12% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.73% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.63% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.14% | 92.88% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 86.22% | 98.24% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 86.01% | 85.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.26% | 93.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.21% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.78% | 96.21% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.34% | 95.83% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.27% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.02% | 89.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.02% | 97.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.97% | 90.24% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 83.88% | 99.77% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 83.68% | 94.55% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.56% | 96.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.80% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.48% | 96.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.40% | 96.67% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.06% | 90.24% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.75% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.51% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.50% | 96.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.33% | 99.23% |
| CHEMBL2334 | P42574 | Caspase-3 | 80.15% | 98.25% |
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compound!
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| PubChem | 139588794 |
| LOTUS | LTS0221275 |
| wikiData | Q105213527 |