2-[[2-[[2-[[4-Amino-2-[[3-carboxy-2-(decanoylamino)-3-hydroxypropanoyl]amino]butanoyl]amino]-3-carboxy-3-hydroxypropanoyl]amino]acetyl]amino]-5-[hydroxy(3-hydroxybutanoyl)amino]pentanoic acid
| Internal ID | 258fb980-dbd3-4238-a62c-4f8d7405cb98 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[2-[[4-amino-2-[[3-carboxy-2-(decanoylamino)-3-hydroxypropanoyl]amino]butanoyl]amino]-3-carboxy-3-hydroxypropanoyl]amino]acetyl]amino]-5-[hydroxy(3-hydroxybutanoyl)amino]pentanoic acid |
| SMILES (Canonical) | CCCCCCCCCC(=O)NC(C(C(=O)O)O)C(=O)NC(CCN)C(=O)NC(C(C(=O)O)O)C(=O)NCC(=O)NC(CCCN(C(=O)CC(C)O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCCC(=O)NC(C(C(=O)O)O)C(=O)NC(CCN)C(=O)NC(C(C(=O)O)O)C(=O)NCC(=O)NC(CCCN(C(=O)CC(C)O)O)C(=O)O |
| InChI | InChI=1S/C33H57N7O16/c1-3-4-5-6-7-8-9-12-21(42)38-25(27(46)33(54)55)30(49)37-19(13-14-34)28(47)39-24(26(45)32(52)53)29(48)35-17-22(43)36-20(31(50)51)11-10-15-40(56)23(44)16-18(2)41/h18-20,24-27,41,45-46,56H,3-17,34H2,1-2H3,(H,35,48)(H,36,43)(H,37,49)(H,38,42)(H,39,47)(H,50,51)(H,52,53)(H,54,55) |
| InChI Key | NKYSSGMAMSGPMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H57N7O16 |
| Molecular Weight | 807.80 g/mol |
| Exact Mass | 807.38617876 g/mol |
| Topological Polar Surface Area (TPSA) | 385.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -3.72 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of 2-[[2-[[2-[[4-Amino-2-[[3-carboxy-2-(decanoylamino)-3-hydroxypropanoyl]amino]butanoyl]amino]-3-carboxy-3-hydroxypropanoyl]amino]acetyl]amino]-5-[hydroxy(3-hydroxybutanoyl)amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/792bab40-86bb-11ee-a634-dd6a17237287.jpg "2D Structure of 2-[[2-[[2-[[4-Amino-2-[[3-carboxy-2-(decanoylamino)-3-hydroxypropanoyl]amino]butanoyl]amino]-3-carboxy-3-hydroxypropanoyl]amino]acetyl]amino]-5-[hydroxy(3-hydroxybutanoyl)amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6226 | 62.26% |
| Caco-2 | - | 0.8684 | 86.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5139 | 51.39% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5243 | 52.43% |
| P-glycoprotein inhibitior | + | 0.7264 | 72.64% |
| P-glycoprotein substrate | + | 0.7324 | 73.24% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 0.6139 | 61.39% |
| CYP2D6 substrate | - | 0.8121 | 81.21% |
| CYP3A4 inhibition | - | 0.7773 | 77.73% |
| CYP2C9 inhibition | - | 0.8109 | 81.09% |
| CYP2C19 inhibition | - | 0.7511 | 75.11% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | - | 0.8251 | 82.51% |
| CYP2C8 inhibition | - | 0.5765 | 57.65% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5058 | 50.58% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8950 | 89.50% |
| Skin irritation | - | 0.7944 | 79.44% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.6928 | 69.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4511 | 45.11% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6126 | 61.26% |
| skin sensitisation | - | 0.8491 | 84.91% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6047 | 60.47% |
| Acute Oral Toxicity (c) | III | 0.6469 | 64.69% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | - | 0.5123 | 51.23% |
| Glucocorticoid receptor binding | - | 0.4924 | 49.24% |
| Aromatase binding | + | 0.6162 | 61.62% |
| PPAR gamma | + | 0.6633 | 66.33% |
| Honey bee toxicity | - | 0.8688 | 86.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5124 | 51.24% |
| Fish aquatic toxicity | - | 0.4124 | 41.24% |
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 | 99.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.16% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.03% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.02% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.17% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.46% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.22% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.04% | 97.21% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 94.96% | 96.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.56% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.55% | 97.23% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 93.42% | 98.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.11% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.60% | 98.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.13% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.08% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.00% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.98% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.96% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.20% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.09% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 89.98% | 91.67% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 89.78% | 96.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.19% | 90.20% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.63% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.35% | 93.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.29% | 89.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.26% | 97.06% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.24% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.25% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.11% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.80% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.52% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.32% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.04% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.58% | 82.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.40% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.30% | 93.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.06% | 86.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.04% | 95.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.11% | 92.29% |
| CHEMBL3468 | P55210 | Caspase-7 | 80.60% | 95.68% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 80.38% | 85.40% |
| CHEMBL2334 | P42574 | Caspase-3 | 80.14% | 98.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.07% | 94.33% |
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.
| Humulus lupulus |
| PubChem | 162994964 |
| LOTUS | LTS0211716 |
| wikiData | Q105126588 |