5-Hydroxymethylblasticidin S
| Internal ID | f4745615-e3b1-45a4-b881-26eb20fae1a2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (2S,3S)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,6-dihydro-2H-pyran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28N8O6/c1-25(17(21)22)5-4-10(19)6-12(28)23-11-2-3-13(32-14(11)16(29)30)26-7-9(8-27)15(20)24-18(26)31/h2-3,7,10-11,13-14,27H,4-6,8,19H2,1H3,(H3,21,22)(H,23,28)(H,29,30)(H2,20,24,31)/t10-,11-,13?,14-/m0/s1 |
| InChI Key | MDTSQXWUAJPTCD-YOKAQCHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28N8O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21318064 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -5.50 |
| Atomic LogP (AlogP) | -2.73 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| 123067-52-7 |
| 5-Hydroxymethyl(blasticidin S) |
| DTXSID10924364 |
| (2S,3S)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,6-dihydro-2H-pyran-2-carboxylic acid |
| 1-(4-{[3-Amino-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-2,3,4-trideoxyhex-2-enopyranuronosyl)-5-(hydroxymethyl)-4-imino-1,4-dihydropyrimidin-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8772 | 87.72% |
| Caco-2 | - | 0.8773 | 87.73% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7187 | 71.87% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.6651 | 66.51% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.8482 | 84.82% |
| CYP3A4 inhibition | - | 0.9277 | 92.77% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.8546 | 85.46% |
| CYP2D6 inhibition | - | 0.8323 | 83.23% |
| CYP1A2 inhibition | - | 0.7899 | 78.99% |
| CYP2C8 inhibition | - | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | - | 0.9750 | 97.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9732 | 97.32% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5627 | 56.27% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5641 | 56.41% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6303 | 63.03% |
| Acute Oral Toxicity (c) | I | 0.5853 | 58.53% |
| Estrogen receptor binding | + | 0.6402 | 64.02% |
| Androgen receptor binding | + | 0.6555 | 65.55% |
| Thyroid receptor binding | - | 0.5292 | 52.92% |
| Glucocorticoid receptor binding | - | 0.6088 | 60.88% |
| Aromatase binding | + | 0.5739 | 57.39% |
| PPAR gamma | + | 0.7046 | 70.46% |
| Honey bee toxicity | - | 0.7869 | 78.69% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 97.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.43% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.54% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.10% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.68% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.88% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.78% | 91.19% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.09% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.75% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.28% | 93.00% |
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 | 195379 |
| LOTUS | LTS0197327 |
| wikiData | Q82898518 |