[4,5-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] 9-deca-2,4,7-trienoyloxydeca-2,4,7-trienoate
| Internal ID | 81279828-f149-43f6-bdcb-1071d5bbc1c5 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides |
| IUPAC Name | [4,5-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] 9-deca-2,4,7-trienoyloxydeca-2,4,7-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H46N4O12/c1-4-5-6-7-8-11-14-17-25(42)48-22(2)16-13-10-9-12-15-18-26(43)51-31-23(3)49-36(30(46)29(31)45)52-32-28(44)24(19-41)50-35(32)40-21-39-27-33(40)37-20-38-34(27)47/h5-6,8-9,11-18,20-24,28-32,35-36,41,44-46H,4,7,10,19H2,1-3H3,(H,37,38,47) |
| InChI Key | ILVRMCNPHIKTMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46N4O12 |
| Molecular Weight | 726.80 g/mol |
| Exact Mass | 726.31122292 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [4,5-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] 9-deca-2,4,7-trienoyloxydeca-2,4,7-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/bc627230-8702-11ee-a985-6769aa232bac.jpg "2D Structure of [4,5-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-2-methyloxan-3-yl] 9-deca-2,4,7-trienoyloxydeca-2,4,7-trienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7901 | 79.01% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.3012 | 30.12% |
| OATP2B1 inhibitior | + | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.8297 | 82.97% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | + | 0.9736 | 97.36% |
| P-glycoprotein inhibitior | + | 0.7441 | 74.41% |
| P-glycoprotein substrate | + | 0.6862 | 68.62% |
| CYP3A4 substrate | + | 0.6864 | 68.64% |
| CYP2C9 substrate | - | 0.7804 | 78.04% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.9073 | 90.73% |
| CYP2C9 inhibition | - | 0.8016 | 80.16% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.9018 | 90.18% |
| CYP1A2 inhibition | - | 0.7647 | 76.47% |
| CYP2C8 inhibition | + | 0.6396 | 63.96% |
| CYP inhibitory promiscuity | - | 0.7851 | 78.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5849 | 58.49% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7966 | 79.66% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5332 | 53.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7076 | 70.76% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5039 | 50.39% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9195 | 91.95% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | + | 0.6374 | 63.74% |
| Thyroid receptor binding | + | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | + | 0.5431 | 54.31% |
| PPAR gamma | + | 0.7107 | 71.07% |
| Honey bee toxicity | - | 0.7059 | 70.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8949 | 89.49% |
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 | 96.97% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.33% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.61% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.25% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.00% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.61% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.19% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.26% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.87% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.35% | 80.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.34% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162885382 |
| LOTUS | LTS0168215 |
| wikiData | Q105115497 |