((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)-
| Internal ID | 988063d3-65c6-4bed-b0e0-d8210b68dfbe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses > Pentose phosphates |
| IUPAC Name | 2-[[5-[5-[4-[1-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)ethylamino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44) |
| InChI Key | SCBIBGUJSMHIAI-UHFFFAOYSA-N |
| Popularity | 37 references in papers |
| Molecular Formula | C30H45N6O16P |
| Molecular Weight | 776.70 g/mol |
| Exact Mass | 776.26296637 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 19 |
| SCHEMBL16018852 |
| DTXSID70919150 |
| 1-[4-({(1r)-1-[(6s,7s)-2-Amino-7-Methyl-4-Oxo-1,4,5,6,7,8-Hexahydropteridin-6-Yl]ethyl}amino)phenyl]-1-Deoxy-5-O-{5-O-[(R)-{[(1r)-1,3-Dicarboxypropyl]oxy}(Hydroxy)phosphoryl]-Alpha-D-Ribofuranosyl}-D-Xylitol |
| ((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, (16alpha)- |
| Q27463671 |
| Pentitol, 1-(4-((1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl- |
| pentitol,1-[4-[[1-(2-amino-1,4,5,6,7,8-hexahydro-7-methyl-4-oxo-6-pteridinyl)ethyl]amino]phenyl]-1-deoxy-5-O-[5-O-[(1,3-dicarboxypropoxy)hydroxyphosphinyl]pentofuranosyl]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4858 | 48.58% |
| Caco-2 | - | 0.8664 | 86.64% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4839 | 48.39% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein inhibitior | + | 0.7147 | 71.47% |
| P-glycoprotein substrate | + | 0.7275 | 72.75% |
| CYP3A4 substrate | + | 0.6990 | 69.90% |
| CYP2C9 substrate | - | 0.7921 | 79.21% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.7089 | 70.89% |
| CYP2C9 inhibition | - | 0.8517 | 85.17% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.7471 | 74.71% |
| CYP2C8 inhibition | + | 0.6216 | 62.16% |
| CYP inhibitory promiscuity | - | 0.8615 | 86.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5441 | 54.41% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7756 | 77.56% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7281 | 72.81% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9473 | 94.73% |
| Acute Oral Toxicity (c) | III | 0.5409 | 54.09% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.6858 | 68.58% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.6828 | 68.28% |
| Aromatase binding | + | 0.6662 | 66.62% |
| PPAR gamma | + | 0.7321 | 73.21% |
| Honey bee toxicity | - | 0.7006 | 70.06% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7226 | 72.26% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.93% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.07% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.49% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.78% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.63% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.66% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.40% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.00% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.78% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.28% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.99% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.54% | 81.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.96% | 95.17% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.74% | 97.78% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.93% | 95.48% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.85% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.19% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.66% | 90.20% |
| CHEMBL1944 | P08473 | Neprilysin | 81.65% | 92.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.51% | 94.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135450592 |
| LOTUS | LTS0255778 |
| wikiData | Q104197157 |