D-Biopterin
| Internal ID | 544d0275-9d16-421a-be62-8ae93bdad26d |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1 |
| InChI Key | LHQIJBMDNUYRAM-AWFVSMACSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C9H11N5O3 |
| Molecular Weight | 237.22 g/mol |
| Exact Mass | 237.08618923 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -1.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 13039-62-8 |
| 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3H-pteridin-4-one |
| 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-1,4-dihydropteridin-4-one |
| 2-amino-6-((1S,2R)-1,2-dihydroxypropyl)-3H-pteridin-4-one |
| 2-amino-6-((1S,2R)-1,2-dihydroxypropyl)-1,4-dihydropteridin-4-one |
| RefChem:937677 |
| D-erythro-Biopterin |
| 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-1H-pteridin-4-one |
| 4(1H)-Pteridinone, 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]- (9CI) |
| d-erythrobiopterin |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.9225 | 92.25% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5511 | 55.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | - | 0.9733 | 97.33% |
| P-glycoprotein substrate | - | 0.6993 | 69.93% |
| CYP3A4 substrate | - | 0.6217 | 62.17% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.8396 | 83.96% |
| CYP2C19 inhibition | - | 0.7536 | 75.36% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.8640 | 86.40% |
| CYP2C8 inhibition | - | 0.9655 | 96.55% |
| CYP inhibitory promiscuity | - | 0.9576 | 95.76% |
| UGT catelyzed | + | 0.7159 | 71.59% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6226 | 62.26% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.7890 | 78.90% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7848 | 78.48% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.9090 | 90.90% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5121 | 51.21% |
| Acute Oral Toxicity (c) | III | 0.6649 | 66.49% |
| Estrogen receptor binding | - | 0.8444 | 84.44% |
| Androgen receptor binding | - | 0.6775 | 67.75% |
| Thyroid receptor binding | + | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | - | 0.6977 | 69.77% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | - | 0.5850 | 58.50% |
| Honey bee toxicity | - | 0.9273 | 92.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.8613 | 86.13% |
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 | 98.91% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.05% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 88.81% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.54% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.03% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.84% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.72% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.26% | 96.12% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.73% | 93.10% |
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 | 135449517 |
| LOTUS | LTS0015710 |
| wikiData | Q41793745 |