Microcystbiopterin D
| Internal ID | 00bc339a-0c5a-4758-aa51-0e7c5f18c1dd |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | 2-amino-6-[(1R,2S)-2-[(2S,3S,4S,5S,6R)-6-(1,2-dihydroxyethyl)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-1-hydroxypropyl]-3H-pteridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25N5O9/c1-5(9(25)6-3-19-14-8(20-6)15(28)22-17(18)21-14)30-16-11(27)13(29-2)10(26)12(31-16)7(24)4-23/h3,5,7,9-13,16,23-27H,4H2,1-2H3,(H3,18,19,21,22,28)/t5-,7?,9-,10+,11-,12+,13-,16-/m0/s1 |
| InChI Key | GZGGCZMRCDEKCK-NEWBKQJXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H25N5O9 |
| Molecular Weight | 443.40 g/mol |
| Exact Mass | 443.16522739 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | -4.10 |
| Atomic LogP (AlogP) | -3.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| DTXSID901335097 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5467 | 54.67% |
| Caco-2 | - | 0.8362 | 83.62% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3216 | 32.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein inhibitior | - | 0.7817 | 78.17% |
| P-glycoprotein substrate | + | 0.6462 | 64.62% |
| CYP3A4 substrate | + | 0.6185 | 61.85% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.9286 | 92.86% |
| CYP2C9 inhibition | - | 0.8870 | 88.70% |
| CYP2C19 inhibition | - | 0.8808 | 88.08% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | - | 0.7331 | 73.31% |
| CYP2C8 inhibition | - | 0.7500 | 75.00% |
| CYP inhibitory promiscuity | - | 0.9288 | 92.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9623 | 96.23% |
| Skin irritation | - | 0.8000 | 80.00% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6291 | 62.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7098 | 70.98% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6937 | 69.37% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6886 | 68.86% |
| Acute Oral Toxicity (c) | III | 0.6549 | 65.49% |
| Estrogen receptor binding | - | 0.4832 | 48.32% |
| Androgen receptor binding | - | 0.5115 | 51.15% |
| Thyroid receptor binding | + | 0.6759 | 67.59% |
| Glucocorticoid receptor binding | - | 0.5079 | 50.79% |
| Aromatase binding | + | 0.6649 | 66.49% |
| PPAR gamma | - | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.8108 | 81.08% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8948 | 89.48% |
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 | 99.55% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.97% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.22% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.12% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.29% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.69% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.05% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.63% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 86.25% | 96.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.05% | 89.34% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 84.34% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.41% | 92.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.01% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.93% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.80% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.61% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.48% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.20% | 96.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.07% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.07% | 87.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.26% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
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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| PubChem | 139586872 |
| LOTUS | LTS0270488 |
| wikiData | Q77516505 |