(2S,4S)-N-[(2S,4S,6S)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-aminopropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
| Internal ID | 541dd79c-67e7-4dcc-b25d-cb3e3ead26fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,4S)-N-[(2S,4S,6S)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-aminopropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CN)C |
| SMILES (Isomeric) | CC[C@H](C)/C=C/C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](C[C@H](C)C[C@@H](CC(=O)CC)O)C(=O)N[C@@H]([C@@H](C(C)C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN)C |
| InChI | InChI=1S/C60H107N11O13/c1-19-36(9)21-22-47(75)71-32-38(11)29-45(71)53(80)65-44(28-37(10)27-41(73)30-40(72)20-2)51(78)67-48(49(76)35(7)8)54(81)69-59(15,16)56(83)66-42(25-33(3)4)50(77)64-43(26-34(5)6)52(79)68-60(17,18)57(84)70-58(13,14)55(82)62-24-23-46(74)63-39(12)31-61/h21-22,33-39,41-45,48-49,73,76H,19-20,23-32,61H2,1-18H3,(H,62,82)(H,63,74)(H,64,77)(H,65,80)(H,66,83)(H,67,78)(H,68,79)(H,69,81)(H,70,84)/b22-21+/t36-,37+,38-,39-,41-,42-,43-,44-,45-,48-,49+/m0/s1 |
| InChI Key | GSDHBCARJCOTCO-UEYMRFHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H107N11O13 |
| Molecular Weight | 1190.60 g/mol |
| Exact Mass | 1189.80498251 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (2S,4S)-N-[(2S,4S,6S)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-aminopropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/1bdd8740-8596-11ee-82e9-79e592cfd839.jpg "2D Structure of (2S,4S)-N-[(2S,4S,6S)-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-aminopropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.85% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.71% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 97.71% | 97.21% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.55% | 96.85% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.53% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.53% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.98% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.73% | 98.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.63% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.61% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.31% | 95.71% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.27% | 98.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.26% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.18% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.52% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.11% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.94% | 98.10% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.89% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.30% | 96.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.13% | 93.67% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.81% | 97.64% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 92.27% | 95.27% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.16% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 91.83% | 96.28% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.81% | 83.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.72% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.49% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.47% | 97.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.25% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 90.51% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.70% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.43% | 92.86% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.24% | 97.06% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 89.15% | 87.16% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 89.05% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.79% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.75% | 97.79% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 88.48% | 99.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.45% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.18% | 89.63% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 88.13% | 97.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.00% | 95.52% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 86.98% | 98.57% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 86.88% | 98.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.82% | 95.36% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 86.78% | 94.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.66% | 96.90% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 86.49% | 96.73% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.43% | 92.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.41% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.10% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.04% | 95.58% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.66% | 97.23% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 85.25% | 97.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.03% | 94.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.86% | 94.66% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.37% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.24% | 89.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.11% | 93.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.83% | 98.59% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.30% | 97.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.25% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.98% | 97.50% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.98% | 88.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.69% | 93.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.32% | 96.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.26% | 82.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.14% | 89.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.95% | 96.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.94% | 96.77% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.15% | 92.80% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.11% | 92.26% |
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.
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| There are no matching plants. |
| PubChem | 101278423 |
| LOTUS | LTS0075035 |
| wikiData | Q105017041 |