(2S,3S,4S,5R,6R)-6-[(1R,2S,3R,4R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1,3,4,5-tetrahydroxypentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 41178f02-faa4-4367-9dd3-5e14124c5584 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[(1R,2S,3R,4R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1,3,4,5-tetrahydroxypentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23N5O12/c18-17-21-13-5(14(30)22-17)20-3(1-19-13)6(25)11(7(26)4(24)2-23)33-16-10(29)8(27)9(28)12(34-16)15(31)32/h1,4,6-12,16,23-29H,2H2,(H,31,32)(H3,18,19,21,22,30)/t4-,6-,7-,8+,9+,10-,11+,12+,16-/m1/s1 |
| InChI Key | MZJDJTMWQIODOB-VKXJWYBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23N5O12 |
| Molecular Weight | 489.40 g/mol |
| Exact Mass | 489.13432119 g/mol |
| Topological Polar Surface Area (TPSA) | 291.00 Ų |
| XlogP | -6.10 |
| Atomic LogP (AlogP) | -5.68 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-6-[(1R,2S,3R,4R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1,3,4,5-tetrahydroxypentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f8e125f0-87a8-11ee-af7b-e57a68e766fe.jpg "2D Structure of (2S,3S,4S,5R,6R)-6-[(1R,2S,3R,4R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)-1,3,4,5-tetrahydroxypentan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7126 | 71.26% |
| Caco-2 | - | 0.8995 | 89.95% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.3828 | 38.28% |
| OATP2B1 inhibitior | - | 0.8486 | 84.86% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7413 | 74.13% |
| P-glycoprotein inhibitior | - | 0.6907 | 69.07% |
| P-glycoprotein substrate | - | 0.5928 | 59.28% |
| CYP3A4 substrate | + | 0.5787 | 57.87% |
| CYP2C9 substrate | - | 0.8066 | 80.66% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.8875 | 88.75% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.7795 | 77.95% |
| CYP2C8 inhibition | - | 0.5733 | 57.33% |
| CYP inhibitory promiscuity | - | 0.9753 | 97.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6718 | 67.18% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6210 | 62.10% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8057 | 80.57% |
| Acute Oral Toxicity (c) | III | 0.6407 | 64.07% |
| Estrogen receptor binding | + | 0.6637 | 66.37% |
| Androgen receptor binding | + | 0.5490 | 54.90% |
| Thyroid receptor binding | + | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6021 | 60.21% |
| PPAR gamma | + | 0.5232 | 52.32% |
| Honey bee toxicity | - | 0.8244 | 82.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.8220 | 82.20% |
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 | 99.07% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.22% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.44% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.96% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.15% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.91% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.62% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.94% | 88.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190425 |
| LOTUS | LTS0012597 |
| wikiData | Q105175622 |