H-DL-Asn-DL-Tyr-DL-Val-DL-Asn-Gly-DL-xiThr-DL-Cys-DL-Gln-DL-Ala-DL-xiThr-OH
| Internal ID | 01f37bf1-f5b4-467f-82b6-99ffbc496bb3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[2-[[5-amino-2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)N |
| SMILES (Isomeric) | CC(C)C(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC(=O)N)N |
| InChI | InChI=1S/C43H67N13O17S/c1-17(2)32(55-39(68)25(12-21-6-8-22(59)9-7-21)51-36(65)23(44)13-29(46)61)41(70)52-26(14-30(47)62)37(66)48-15-31(63)54-33(19(4)57)42(71)53-27(16-74)40(69)50-24(10-11-28(45)60)38(67)49-18(3)35(64)56-34(20(5)58)43(72)73/h6-9,17-20,23-27,32-34,57-59,74H,10-16,44H2,1-5H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,66)(H,49,67)(H,50,69)(H,51,65)(H,52,70)(H,53,71)(H,54,63)(H,55,68)(H,56,64)(H,72,73) |
| InChI Key | FHYXTNUXKMIPLB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H67N13O17S |
| Molecular Weight | 1070.10 g/mol |
| Exact Mass | 1069.44985889 g/mol |
| Topological Polar Surface Area (TPSA) | 516.00 Ų |
| XlogP | -9.00 |
| There are no found synonyms. |
| 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 | 99.91% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.84% | 83.82% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.51% | 97.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.11% | 99.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.44% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.29% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 98.16% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.44% | 100.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 96.39% | 91.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.30% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.62% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.50% | 99.17% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.21% | 98.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 92.42% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.24% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.96% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.09% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.76% | 93.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.72% | 89.33% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 89.27% | 98.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.74% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.45% | 93.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 86.05% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.01% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.56% | 92.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.51% | 97.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.47% | 95.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.18% | 96.67% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.94% | 97.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.79% | 89.63% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 84.20% | 95.52% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.05% | 97.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.51% | 98.05% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.51% | 96.28% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.28% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.82% | 95.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.73% | 95.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.58% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.53% | 89.50% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 81.53% | 98.33% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.41% | 98.33% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 81.29% | 88.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.67% | 90.71% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.41% | 96.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.15% | 96.90% |
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.
| Phytolacca americana |
| PubChem | 162848508 |
| LOTUS | LTS0145008 |
| wikiData | Q104995526 |