Microcystbiopterin A
| Internal ID | d6011452-4232-4383-a2f7-d8acf7f1adca |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives |
| IUPAC Name | 2-amino-6-[(1R,2S)-1-hydroxy-2-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxypropyl]-3H-pteridin-4-one |
| SMILES (Canonical) | CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)OC3C(C(C(C(O3)CO)OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]([C@@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)OC)OC)OC |
| InChI | InChI=1S/C18H27N5O8/c1-7(11(25)8-5-20-15-10(21-8)16(26)23-18(19)22-15)30-17-14(29-4)13(28-3)12(27-2)9(6-24)31-17/h5,7,9,11-14,17,24-25H,6H2,1-4H3,(H3,19,20,22,23,26)/t7-,9+,11-,12+,13-,14-,17-/m0/s1 |
| InChI Key | DGKUISNXCLDEPS-PJPSGOJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27N5O8 |
| Molecular Weight | 441.40 g/mol |
| Exact Mass | 441.18596284 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -1.50 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| 2-amino-6-[(1R,2S)-1-hydroxy-2-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxypropyl]-3H-pteridin-4-one |
| 2-amino-6-((1R,2S)-1-hydroxy-2-(((2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl)oxy)propyl)-3,4-dihydropteridin-4-one |
| 2-amino-6-((1R,2S)-1-hydroxy-2-((2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl)oxypropyl)-3H-pteridin-4-one |
| 2-amino-6-[(1R,2S)-1-hydroxy-2-{[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy}propyl]-3,4-dihydropteridin-4-one |
| RefChem:158561 |
| CHEBI:208723 |
| DTXSID401046982 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8446 | 84.46% |
| Caco-2 | - | 0.7471 | 74.71% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.2911 | 29.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4928 | 49.28% |
| P-glycoprotein inhibitior | - | 0.6007 | 60.07% |
| P-glycoprotein substrate | + | 0.5542 | 55.42% |
| CYP3A4 substrate | + | 0.5837 | 58.37% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.9133 | 91.33% |
| CYP2C9 inhibition | - | 0.7617 | 76.17% |
| CYP2C19 inhibition | - | 0.7936 | 79.36% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.6979 | 69.79% |
| CYP2C8 inhibition | - | 0.7974 | 79.74% |
| CYP inhibitory promiscuity | - | 0.8702 | 87.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.8099 | 80.99% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.6445 | 64.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8040 | 80.40% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5187 | 51.87% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7128 | 71.28% |
| Acute Oral Toxicity (c) | III | 0.6228 | 62.28% |
| Estrogen receptor binding | + | 0.7263 | 72.63% |
| Androgen receptor binding | + | 0.5521 | 55.21% |
| Thyroid receptor binding | + | 0.7535 | 75.35% |
| Glucocorticoid receptor binding | + | 0.5977 | 59.77% |
| Aromatase binding | + | 0.7158 | 71.58% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.7757 | 77.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8542 | 85.42% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.31% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.86% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.56% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.60% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.26% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.85% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.48% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.24% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.95% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.93% | 91.11% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 84.72% | 99.23% |
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compound!
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| PubChem | 139588178 |
| LOTUS | LTS0034069 |
| wikiData | Q104246485 |