(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
| Internal ID | 46c23980-14cb-4bd6-9ebb-a20e580876f6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H51N5O10/c1-15(2)12-20(34-30(45)24(17(5)6)36-29(44)23(32)16(3)4)28(43)35-21(14-37)25(40)26(41)27(42)31(46)33-19(13-22(38)39)18-10-8-7-9-11-18/h7-11,15-17,19-21,23-27,37,40-42H,12-14,32H2,1-6H3,(H,33,46)(H,34,45)(H,35,43)(H,36,44)(H,38,39)/t19-,20-,21-,23+,24-,25+,26+,27-/m0/s1 |
| InChI Key | WDNOOPOWGWWJRB-SCGRTBIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H51N5O10 |
| Molecular Weight | 653.80 g/mol |
| Exact Mass | 653.36359284 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -1.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/66420010-8671-11ee-b75d-2b07c430b237.jpg "2D Structure of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7107 | 71.07% |
| Caco-2 | - | 0.8804 | 88.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5936 | 59.36% |
| OATP2B1 inhibitior | - | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9133 | 91.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6712 | 67.12% |
| P-glycoprotein inhibitior | + | 0.6212 | 62.12% |
| P-glycoprotein substrate | + | 0.7651 | 76.51% |
| CYP3A4 substrate | + | 0.5901 | 59.01% |
| CYP2C9 substrate | - | 0.5961 | 59.61% |
| CYP2D6 substrate | - | 0.8021 | 80.21% |
| CYP3A4 inhibition | - | 0.7978 | 79.78% |
| CYP2C9 inhibition | - | 0.8722 | 87.22% |
| CYP2C19 inhibition | - | 0.8454 | 84.54% |
| CYP2D6 inhibition | - | 0.9085 | 90.85% |
| CYP1A2 inhibition | - | 0.9218 | 92.18% |
| CYP2C8 inhibition | - | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | - | 0.9619 | 96.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.7112 | 71.12% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.8508 | 85.08% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6058 | 60.58% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5363 | 53.63% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | III | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.7612 | 76.12% |
| Androgen receptor binding | + | 0.6206 | 62.06% |
| Thyroid receptor binding | + | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | + | 0.5790 | 57.90% |
| PPAR gamma | + | 0.6768 | 67.68% |
| Honey bee toxicity | - | 0.9178 | 91.78% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.6586 | 65.86% |
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 | 99.69% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.84% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL3776 | Q14790 | Caspase-8 | 95.96% | 97.06% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.41% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.96% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 90.63% | 97.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.03% | 90.20% |
| CHEMBL3468 | P55210 | Caspase-7 | 88.84% | 95.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.00% | 96.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 87.84% | 96.85% |
| CHEMBL5028 | O14672 | ADAM10 | 86.95% | 97.50% |
| CHEMBL268 | P43235 | Cathepsin K | 86.52% | 96.85% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.22% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.12% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.96% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.72% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.48% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.34% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.10% | 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 | 162919527 |
| LOTUS | LTS0178702 |
| wikiData | Q105302555 |