Herbicidin L
| Internal ID | 5d1766c5-c4ca-4aa7-a59f-6cb2d246fef4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | methyl (1S,3S,4R,5R,7R,9R,11S,12S,13R)-5-(6-aminopurin-9-yl)-1,13-dihydroxy-12-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29N5O11/c1-4-9(6-29)21(31)38-14-16(22(32)35-3)37-11-5-10-13(39-23(11,33)17(14)30)15(34-2)20(36-10)28-8-27-12-18(24)25-7-26-19(12)28/h4,7-8,10-11,13-17,20,29-30,33H,5-6H2,1-3H3,(H2,24,25,26)/b9-4+/t10-,11-,13+,14-,15-,16+,17-,20-,23-/m1/s1 |
| InChI Key | UVLIBEDEPMXKCR-ZDASJGCESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29N5O11 |
| Molecular Weight | 551.50 g/mol |
| Exact Mass | 551.18635676 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.05 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL4281598 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6918 | 69.18% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Nucleus | 0.2842 | 28.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8900 | 89.00% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7471 | 74.71% |
| P-glycoprotein inhibitior | + | 0.6075 | 60.75% |
| P-glycoprotein substrate | + | 0.7043 | 70.43% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | - | 0.8985 | 89.85% |
| CYP2C9 inhibition | - | 0.8319 | 83.19% |
| CYP2C19 inhibition | - | 0.8671 | 86.71% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8564 | 85.64% |
| CYP2C8 inhibition | + | 0.5490 | 54.90% |
| CYP inhibitory promiscuity | - | 0.9113 | 91.13% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5094 | 50.94% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | + | 0.5168 | 51.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6418 | 64.18% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5431 | 54.31% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7900 | 79.00% |
| Acute Oral Toxicity (c) | III | 0.6266 | 62.66% |
| Estrogen receptor binding | + | 0.7793 | 77.93% |
| Androgen receptor binding | + | 0.5926 | 59.26% |
| Thyroid receptor binding | + | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | + | 0.7070 | 70.70% |
| Aromatase binding | + | 0.6872 | 68.72% |
| PPAR gamma | + | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.7538 | 75.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8100 | 81.00% |
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 | 99.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.36% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.40% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.24% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.82% | 94.73% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 87.11% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.04% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.48% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.85% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.14% | 99.17% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.94% | 95.48% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.25% | 80.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.22% | 94.97% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.08% | 82.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.59% | 97.53% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.07% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.92% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589926 |
| LOTUS | LTS0145069 |
| wikiData | Q105279947 |