Blasticidin H
| Internal ID | cf1f83e6-72ff-4727-a17e-dd4d6569452f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > N-glucuronides |
| IUPAC Name | (2S,3S,5R,6S)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28N8O6/c1-24(16(20)21)4-2-8(18)6-12(27)22-9-7-10(26)14(31-13(9)15(28)29)25-5-3-11(19)23-17(25)30/h3,5,8-10,13-14,26H,2,4,6-7,18H2,1H3,(H3,20,21)(H,22,27)(H,28,29)(H2,19,23,30)/t8-,9-,10+,13-,14-/m0/s1 |
| InChI Key | DBZWUKQWLUXEEQ-XXBVRILMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H28N8O6 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.21318064 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -5.90 |
| Atomic LogP (AlogP) | -3.02 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8238 | 82.38% |
| Caco-2 | - | 0.8415 | 84.15% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4127 | 41.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7391 | 73.91% |
| P-glycoprotein inhibitior | - | 0.5818 | 58.18% |
| P-glycoprotein substrate | + | 0.6327 | 63.27% |
| CYP3A4 substrate | + | 0.6516 | 65.16% |
| CYP2C9 substrate | - | 0.8015 | 80.15% |
| CYP2D6 substrate | - | 0.8419 | 84.19% |
| CYP3A4 inhibition | - | 0.9443 | 94.43% |
| CYP2C9 inhibition | - | 0.8358 | 83.58% |
| CYP2C19 inhibition | - | 0.8354 | 83.54% |
| CYP2D6 inhibition | - | 0.8562 | 85.62% |
| CYP1A2 inhibition | - | 0.8400 | 84.00% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.9768 | 97.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6302 | 63.02% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7077 | 70.77% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | I | 0.6648 | 66.48% |
| Estrogen receptor binding | + | 0.6678 | 66.78% |
| Androgen receptor binding | + | 0.7577 | 75.77% |
| Thyroid receptor binding | - | 0.5527 | 55.27% |
| Glucocorticoid receptor binding | - | 0.4765 | 47.65% |
| Aromatase binding | + | 0.5628 | 56.28% |
| PPAR gamma | + | 0.6128 | 61.28% |
| Honey bee toxicity | - | 0.8176 | 81.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3715 | 37.15% |
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 | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.10% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.25% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.73% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.58% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.65% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.16% | 91.19% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.11% | 82.86% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.29% | 96.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.00% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.61% | 85.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.51% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.29% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 83.08% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.60% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.46% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.08% | 96.00% |
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 | 139589145 |
| LOTUS | LTS0019727 |
| wikiData | Q104975052 |