(2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
| Internal ID | 49431280-232c-4413-9b12-af89128e6134 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H57N5O10/c1-6-7-9-16-33-17-12-13-18-34(33)21-24-40(55)47-38(28-52)45(59)51(5)39(27-32-19-22-35(54)23-20-32)44(58)49-36(25-29(2)3)42(56)48-37(26-31-14-10-8-11-15-31)43(57)50-41(30(4)53)46(60)61/h8-24,27,29-30,36-38,41,52-54H,6-7,25-26,28H2,1-5H3,(H,47,55)(H,48,56)(H,49,58)(H,50,57)(H,60,61)/b16-9-,24-21+,39-27+/t30?,36-,37+,38-,41-/m0/s1 |
| InChI Key | HWFJZNWKHXTAPW-SNVOALPVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H57N5O10 |
| Molecular Weight | 840.00 g/mol |
| Exact Mass | 839.41054303 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-ser-nmetyrab-dehydro-leu-d-phe-xithr-oh.jpg "2D Structure of (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]propanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid")
| 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 | 99.89% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.14% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.99% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.67% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.48% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL268 | P43235 | Cathepsin K | 94.74% | 96.85% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.59% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.56% | 98.35% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.48% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.65% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.46% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.40% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.18% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.13% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.40% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.08% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.96% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.69% | 96.47% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.61% | 89.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.64% | 93.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.87% | 98.10% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 82.55% | 92.80% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.51% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.28% | 90.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.92% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
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.
| There are no matching plants. |
| PubChem | 163109505 |
| LOTUS | LTS0131822 |
| wikiData | Q105034637 |