(2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S,3S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]butanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
| Internal ID | cf4689d8-94e2-479a-bb13-06d0dc9d092b |
| 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,3S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]butanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H59N5O10/c1-7-8-10-17-34-18-13-14-19-35(34)22-25-40(56)50-41(30(4)53)46(60)52(6)39(28-33-20-23-36(55)24-21-33)45(59)49-37(26-29(2)3)43(57)48-38(27-32-15-11-9-12-16-32)44(58)51-42(31(5)54)47(61)62/h9-25,28-31,37-38,41-42,53-55H,7-8,26-27H2,1-6H3,(H,48,57)(H,49,59)(H,50,56)(H,51,58)(H,61,62)/b17-10-,25-22+,39-28+/t30-,31?,37-,38+,41-,42-/m0/s1 |
| InChI Key | IVSYCEJVUROPTN-XHVLWJLASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C47H59N5O10 |
| Molecular Weight | 854.00 g/mol |
| Exact Mass | 853.42619310 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S,3S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]butanoyl]-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-athr-nmetyrab-dehydro-leu-d-phe-xithr-oh.jpg "2D Structure of (2S)-3-hydroxy-2-[[(2R)-2-[[(2S)-2-[[(E)-2-[[(2S,3S)-3-hydroxy-2-[[(E)-3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enoyl]amino]butanoyl]-methylamino]-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8845 | 88.45% |
| Caco-2 | - | 0.8730 | 87.30% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8537 | 85.37% |
| OATP2B1 inhibitior | - | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8289 | 82.89% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8720 | 87.20% |
| BSEP inhibitior | + | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | + | 0.7508 | 75.08% |
| P-glycoprotein substrate | + | 0.8179 | 81.79% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | + | 0.6499 | 64.99% |
| CYP2C9 inhibition | - | 0.7919 | 79.19% |
| CYP2C19 inhibition | - | 0.7100 | 71.00% |
| CYP2D6 inhibition | - | 0.8746 | 87.46% |
| CYP1A2 inhibition | - | 0.8156 | 81.56% |
| CYP2C8 inhibition | + | 0.7126 | 71.26% |
| CYP inhibitory promiscuity | - | 0.8330 | 83.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8121 | 81.21% |
| Carcinogenicity (trinary) | Non-required | 0.6437 | 64.37% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | - | 0.8044 | 80.44% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7487 | 74.87% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6139 | 61.39% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | + | 0.8159 | 81.59% |
| Androgen receptor binding | + | 0.8135 | 81.35% |
| Thyroid receptor binding | + | 0.6256 | 62.56% |
| Glucocorticoid receptor binding | + | 0.6857 | 68.57% |
| Aromatase binding | - | 0.5209 | 52.09% |
| PPAR gamma | + | 0.7903 | 79.03% |
| Honey bee toxicity | - | 0.7415 | 74.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 99.90% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.14% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.32% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.78% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.38% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.38% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.93% | 98.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.72% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.40% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.26% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.12% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.97% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.37% | 95.64% |
| CHEMBL268 | P43235 | Cathepsin K | 89.88% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.76% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.72% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.80% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.78% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.29% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.59% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.31% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.14% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.08% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.10% | 96.67% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.58% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.40% | 97.14% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.16% | 89.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.13% | 96.47% |
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 | 163138384 |
| LOTUS | LTS0026515 |
| wikiData | Q105121273 |