Agrocin 108
| Internal ID | 59c84c45-99d4-497f-9577-9588a1c12058 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine ribonucleotides > Pyrimidine ribonucleoside monophosphates |
| IUPAC Name | [(3R,4R)-3-amino-2,4-dihydroxy-3-(hydroxymethyl)-5-oxocyclopenten-1-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]methyl hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29N4O16P/c21-8-1-2-24(19(33)23-8)17-12(30)13(39-18-10(28)9(27)6(26)3-36-18)7(38-17)4-37-41(34,35)40-14-11(29)15(31)20(22,5-25)16(14)32/h1-2,6-7,9-10,12-13,15,17-18,25-28,30-32H,3-5,22H2,(H,34,35)(H2,21,23,33)/t6-,7-,9?,10-,12-,13-,15+,17-,18?,20-/m1/s1 |
| InChI Key | YUMCOBIDABFYCR-HHLCLMOPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H29N4O16P |
| Molecular Weight | 612.40 g/mol |
| Exact Mass | 612.13161785 g/mol |
| Topological Polar Surface Area (TPSA) | 327.00 Ų |
| XlogP | -9.80 |
| Atomic LogP (AlogP) | -5.56 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| ((3R,4R)-3-amino-2,4-dihydroxy-3-(hydroxymethyl)-5-oxocyclopenten-1-yl) ((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-((3R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl)methyl hydrogen phosphate |
| [(3R,4R)-3-amino-2,4-dihydroxy-3-(hydroxymethyl)-5-oxocyclopenten-1-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]methyl hydrogen phosphate |
| RefChem:110215 |
| CHEBI:226641 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5823 | 58.23% |
| Caco-2 | - | 0.8898 | 88.98% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3610 | 36.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7878 | 78.78% |
| P-glycoprotein inhibitior | - | 0.4452 | 44.52% |
| P-glycoprotein substrate | - | 0.5246 | 52.46% |
| CYP3A4 substrate | + | 0.6814 | 68.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.7474 | 74.74% |
| CYP2C9 inhibition | - | 0.8239 | 82.39% |
| CYP2C19 inhibition | - | 0.8039 | 80.39% |
| CYP2D6 inhibition | - | 0.8603 | 86.03% |
| CYP1A2 inhibition | - | 0.8434 | 84.34% |
| CYP2C8 inhibition | + | 0.4671 | 46.71% |
| CYP inhibitory promiscuity | - | 0.8659 | 86.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4853 | 48.53% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9372 | 93.72% |
| Skin irritation | - | 0.7710 | 77.10% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5112 | 51.12% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8346 | 83.46% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7405 | 74.05% |
| Acute Oral Toxicity (c) | III | 0.5576 | 55.76% |
| Estrogen receptor binding | + | 0.7490 | 74.90% |
| Androgen receptor binding | + | 0.7251 | 72.51% |
| Thyroid receptor binding | + | 0.5570 | 55.70% |
| Glucocorticoid receptor binding | + | 0.6019 | 60.19% |
| Aromatase binding | + | 0.6534 | 65.34% |
| PPAR gamma | + | 0.6750 | 67.50% |
| Honey bee toxicity | - | 0.6529 | 65.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6699 | 66.99% |
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 | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.39% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 93.55% | 80.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 90.32% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.37% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.24% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.64% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.93% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.72% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.87% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.38% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
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 | 139589505 |
| LOTUS | LTS0055567 |
| wikiData | Q105363676 |