5-Hydroxy-2-[2-[2-[2-(2-hydroxy-3-methylpentanoyl)diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carboxylic acid
| Internal ID | 74a2f8d2-45de-4eb1-bba7-4c8481526185 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 5-hydroxy-2-[2-[2-[2-(2-hydroxy-3-methylpentanoyl)diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carboxylic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)N1C(CCCN1)C(=O)N2C(CCCN2)C(=O)N3C(CCCN3)C(=O)N4C(CC(CN4)O)C(=O)O)O |
| SMILES (Isomeric) | CCC(C)C(C(=O)N1C(CCCN1)C(=O)N2C(CCCN2)C(=O)N3C(CCCN3)C(=O)N4C(CC(CN4)O)C(=O)O)O |
| InChI | InChI=1S/C26H44N8O8/c1-3-15(2)21(36)25(40)33-19(9-6-12-29-33)23(38)31-17(7-4-10-27-31)22(37)32-18(8-5-11-28-32)24(39)34-20(26(41)42)13-16(35)14-30-34/h15-21,27-30,35-36H,3-14H2,1-2H3,(H,41,42) |
| InChI Key | FUYYRSJZXUTPRF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H44N8O8 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.32821039 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -2.57 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-2-[2-[2-[2-(2-hydroxy-3-methylpentanoyl)diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d9b42840-8330-11ee-bc32-5d050857d40b.jpg "2D Structure of 5-Hydroxy-2-[2-[2-[2-(2-hydroxy-3-methylpentanoyl)diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carbonyl]diazinane-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8191 | 81.91% |
| Caco-2 | - | 0.8353 | 83.53% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | - | 0.5675 | 56.75% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5844 | 58.44% |
| P-glycoprotein inhibitior | + | 0.6166 | 61.66% |
| P-glycoprotein substrate | - | 0.5098 | 50.98% |
| CYP3A4 substrate | + | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 0.5821 | 58.21% |
| CYP2D6 substrate | - | 0.8373 | 83.73% |
| CYP3A4 inhibition | - | 0.9626 | 96.26% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.8354 | 83.54% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.9245 | 92.45% |
| CYP2C8 inhibition | - | 0.8507 | 85.07% |
| CYP inhibitory promiscuity | - | 0.9845 | 98.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5678 | 56.78% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7570 | 75.70% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5469 | 54.69% |
| skin sensitisation | - | 0.8595 | 85.95% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8583 | 85.83% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.7283 | 72.83% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | + | 0.5631 | 56.31% |
| Aromatase binding | + | 0.6248 | 62.48% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7051 | 70.51% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.57% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.78% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.15% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.57% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.62% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.52% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.39% | 97.64% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.24% | 95.58% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.18% | 97.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.57% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.29% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.76% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.97% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.44% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.96% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.58% | 95.56% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 80.53% | 94.55% |
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 | 163108782 |
| LOTUS | LTS0240344 |
| wikiData | Q105002197 |