2-[(2-Amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-2-yl]acetic acid
| Internal ID | a45c9337-f754-4713-83b7-50dfb30a7aaa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[(2-amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26N4O11/c1-6-4-22(10(25)3-9(6)24)16-13(27)12(26)14(33-16)11(17(29)30)21-15(28)8(19)2-7(23)5-32-18(20)31/h4,7-8,11-14,16,23,26-27H,2-3,5,19H2,1H3,(H2,20,31)(H,21,28)(H,29,30) |
| InChI Key | MGKUNJNYGALFSO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26N4O11 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.15980766 g/mol |
| Topological Polar Surface Area (TPSA) | 252.00 Ų |
| XlogP | -6.10 |
| Atomic LogP (AlogP) | -4.12 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(2-Amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0d6445b0-7f71-11ee-9abd-edd1001dfd34.jpg "2D Structure of 2-[(2-Amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1-pyridinyl)oxolan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5519 | 55.19% |
| Caco-2 | - | 0.8795 | 87.95% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4191 | 41.91% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9544 | 95.44% |
| BSEP inhibitior | - | 0.8818 | 88.18% |
| P-glycoprotein inhibitior | - | 0.5938 | 59.38% |
| P-glycoprotein substrate | + | 0.5173 | 51.73% |
| CYP3A4 substrate | + | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.9597 | 95.97% |
| CYP2C9 inhibition | - | 0.8547 | 85.47% |
| CYP2C19 inhibition | - | 0.8337 | 83.37% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.8113 | 81.13% |
| CYP2C8 inhibition | - | 0.7819 | 78.19% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5482 | 54.82% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7660 | 76.60% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6477 | 64.77% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.8498 | 84.98% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6969 | 69.69% |
| Acute Oral Toxicity (c) | III | 0.5295 | 52.95% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5523 | 55.23% |
| Thyroid receptor binding | - | 0.5966 | 59.66% |
| Glucocorticoid receptor binding | - | 0.5265 | 52.65% |
| Aromatase binding | + | 0.5449 | 54.49% |
| PPAR gamma | + | 0.5730 | 57.30% |
| Honey bee toxicity | - | 0.8569 | 85.69% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | - | 0.3833 | 38.33% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.27% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.81% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.33% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.75% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.20% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.82% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.48% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.48% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.72% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.69% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.06% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.75% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.65% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.35% | 93.04% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.34% | 80.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.05% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.72% | 89.50% |
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 | 163035471 |
| LOTUS | LTS0131648 |
| wikiData | Q105163386 |