2-[[5-(Aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-8,11-dienoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
| Internal ID | d278890b-30b7-477e-a815-9cbb4f901e3d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-8,11-dienoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h8-9,11-12,17-18,24-27,32-39,41,43,55-57H,5-7,10,13-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64) |
| InChI Key | YGUPVERFTPEGSN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H67N5O21S |
| Molecular Weight | 1034.10 g/mol |
| Exact Mass | 1033.40492534 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of 2-[[5-(Aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-8,11-dienoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e1de8b30-842a-11ee-bfc0-a5832a2bdd4a.jpg "2D Structure of 2-[[5-(Aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadeca-8,11-dienoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6505 | 65.05% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.3735 | 37.35% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8113 | 81.13% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7311 | 73.11% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.8108 | 81.08% |
| CYP3A4 substrate | + | 0.7407 | 74.07% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.6069 | 60.69% |
| CYP2C9 inhibition | - | 0.7293 | 72.93% |
| CYP2C19 inhibition | - | 0.7237 | 72.37% |
| CYP2D6 inhibition | - | 0.8412 | 84.12% |
| CYP1A2 inhibition | - | 0.7361 | 73.61% |
| CYP2C8 inhibition | + | 0.7514 | 75.14% |
| CYP inhibitory promiscuity | - | 0.9228 | 92.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5902 | 59.02% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7059 | 70.59% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8679 | 86.79% |
| Acute Oral Toxicity (c) | III | 0.5749 | 57.49% |
| Estrogen receptor binding | + | 0.8375 | 83.75% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.7284 | 72.84% |
| Aromatase binding | + | 0.5638 | 56.38% |
| PPAR gamma | + | 0.7921 | 79.21% |
| Honey bee toxicity | - | 0.6912 | 69.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.07% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.39% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.47% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.11% | 94.66% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.78% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.11% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.85% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.84% | 96.00% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 89.33% | 91.83% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.31% | 96.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.00% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.91% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.64% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.62% | 95.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.60% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.80% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.95% | 87.16% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.82% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.44% | 96.47% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.84% | 80.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.57% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.45% | 91.19% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.26% | 95.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.22% | 97.00% |
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 | 162914816 |
| LOTUS | LTS0112690 |
| wikiData | Q104201690 |