Bagougeramine A
| Internal ID | 94e65c16-54a6-4ab4-b7dd-f3847157bea6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R)-3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28N10O7/c1-22-5-8(28)24-6(4-23-16(20)21)14(32)26-9-10(29)11(30)15(34-12(9)13(19)31)27-3-2-7(18)25-17(27)33/h2-3,6,9-12,15,22,29-30H,4-5H2,1H3,(H2,19,31)(H,24,28)(H,26,32)(H2,18,25,33)(H4,20,21,23)/t6-,9+,10+,11-,12+,15-/m1/s1 |
| InChI Key | UUOLIDLGSNSWHZ-QJHHURCWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H28N10O7 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.21424327 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | -6.20 |
| Atomic LogP (AlogP) | -6.61 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| 104840-35-9 |
| (2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R)-3-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-4,5-dihydroxyoxane-2-carboxamide |
| (2S,3S,4S,5R,6R)-6-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R)-3-(diaminom ethylideneamino)-2-[(2-methyl |
| beta-D-Glucopyranuronamide, 4-((3-((aminoiminomethyl)amino)-N-(N-methylglycyl)-D-alanyl)amino)-1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,4-dideoxy- |
| J-200122 |
| (2S,3S,4S,5R,6R)-6-(4-Amino-2-Oxopyrimidin-1-Yl)-3-[[(2R)-3-(Diaminomethylideneamino)-2-[(2-Methylaminoacetyl)Amino]Propanoyl]Amino] -4,5-Dihydroxyoxane-2-Carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8806 | 88.06% |
| Caco-2 | - | 0.8968 | 89.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7943 | 79.43% |
| P-glycoprotein inhibitior | - | 0.5054 | 50.54% |
| P-glycoprotein substrate | + | 0.5924 | 59.24% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.9774 | 97.74% |
| CYP2C9 inhibition | - | 0.8568 | 85.68% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.8024 | 80.24% |
| CYP2C8 inhibition | - | 0.7186 | 71.86% |
| CYP inhibitory promiscuity | - | 0.9928 | 99.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9722 | 97.22% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7621 | 76.21% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5434 | 54.34% |
| Acute Oral Toxicity (c) | III | 0.6426 | 64.26% |
| Estrogen receptor binding | - | 0.5062 | 50.62% |
| Androgen receptor binding | + | 0.6905 | 69.05% |
| Thyroid receptor binding | + | 0.5236 | 52.36% |
| Glucocorticoid receptor binding | - | 0.4808 | 48.08% |
| Aromatase binding | + | 0.5656 | 56.56% |
| PPAR gamma | + | 0.5883 | 58.83% |
| Honey bee toxicity | - | 0.8255 | 82.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8784 | 87.84% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 95.41% | 87.16% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.37% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.88% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.13% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.99% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.65% | 82.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.70% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.54% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 81.65% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.21% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.40% | 94.00% |
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 | 128686 |
| LOTUS | LTS0006061 |
| wikiData | Q105279497 |