3'-Gal-1-4-gal-ara-C
| Internal ID | 8c135512-d5ff-485a-92c4-51c045d9cf6d |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides |
| IUPAC Name | 4-amino-1-[(2R,3S,4S,5R)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
| SMILES (Canonical) | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H33N3O15/c22-9-1-2-24(21(34)23-9)18-15(33)17(7(4-26)35-18)39-20-14(32)12(30)16(8(5-27)37-20)38-19-13(31)11(29)10(28)6(3-25)36-19/h1-2,6-8,10-20,25-33H,3-5H2,(H2,22,23,34)/t6-,7-,8-,10+,11+,12-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1 |
| InChI Key | PCEQAZKDMOTOCQ-NJIZKHKASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H33N3O15 |
| Molecular Weight | 567.50 g/mol |
| Exact Mass | 567.19116735 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | -6.40 |
| Atomic LogP (AlogP) | -6.91 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 8 |
| 3'-O-Galactopyranosyl-1-4-O-galactopyranosyl-ara-C |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6037 | 60.37% |
| Caco-2 | - | 0.8940 | 89.40% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Nucleus | 0.3668 | 36.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6549 | 65.49% |
| P-glycoprotein inhibitior | - | 0.6598 | 65.98% |
| P-glycoprotein substrate | - | 0.9295 | 92.95% |
| CYP3A4 substrate | + | 0.5124 | 51.24% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.6918 | 69.18% |
| CYP2C9 inhibition | - | 0.9226 | 92.26% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | - | 0.8850 | 88.50% |
| CYP2C8 inhibition | - | 0.9126 | 91.26% |
| CYP inhibitory promiscuity | - | 0.8111 | 81.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4555 | 45.55% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7073 | 70.73% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5456 | 54.56% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7504 | 75.04% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | + | 0.6130 | 61.30% |
| Androgen receptor binding | + | 0.8539 | 85.39% |
| Thyroid receptor binding | - | 0.5369 | 53.69% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6247 | 62.47% |
| PPAR gamma | + | 0.6262 | 62.62% |
| Honey bee toxicity | - | 0.7837 | 78.37% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7229 | 72.29% |
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 | 95.31% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.61% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.24% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 87.93% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.47% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.50% | 98.46% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.51% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 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 | 101661301 |
| LOTUS | LTS0159588 |
| wikiData | Q105205664 |