Dysiherbaine
| Internal ID | 9702aa0d-4874-4671-aa05-c44c213870af |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar amino acids and derivatives > Furanoid amino acids and derivatives |
| IUPAC Name | (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1 |
| InChI Key | YUSZFKPLFIQTGF-FDNSHYBFSA-N |
| Popularity | 32 references in papers |
| Molecular Formula | C12H20N2O7 |
| Molecular Weight | 304.30 g/mol |
| Exact Mass | 304.12705098 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -7.10 |
| Atomic LogP (AlogP) | -2.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| (2r,3ar,6s,7r,7ar)-2-[(2s)-2-Amino-2-Carboxyethyl]-6-Hydroxy-7-(Methylamino)hexahydro-2h-Furo[3,2-B]pyran-2-Carboxylic Acid |
| (-)-dysiherbaine |
| DYH |
| CHEMBL221142 |
| GTPL4185 |
| SCHEMBL12409079 |
| BDBM85740 |
| CHEBI:197431 |
| Q27077134 |
| (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6420 | 64.20% |
| Caco-2 | - | 0.8709 | 87.09% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.3381 | 33.81% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9290 | 92.90% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | - | 0.9455 | 94.55% |
| P-glycoprotein substrate | - | 0.5998 | 59.98% |
| CYP3A4 substrate | + | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7133 | 71.33% |
| CYP3A4 inhibition | - | 0.9594 | 95.94% |
| CYP2C9 inhibition | - | 0.9408 | 94.08% |
| CYP2C19 inhibition | - | 0.9394 | 93.94% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | - | 0.8304 | 83.04% |
| CYP inhibitory promiscuity | - | 0.9857 | 98.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5236 | 52.36% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9952 | 99.52% |
| Skin irritation | - | 0.7849 | 78.49% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7590 | 75.90% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5544 | 55.44% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.5313 | 53.13% |
| Estrogen receptor binding | - | 0.5220 | 52.20% |
| Androgen receptor binding | - | 0.5715 | 57.15% |
| Thyroid receptor binding | - | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | + | 0.5887 | 58.87% |
| Aromatase binding | - | 0.6006 | 60.06% |
| PPAR gamma | - | 0.6262 | 62.62% |
| Honey bee toxicity | - | 0.8319 | 83.19% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8601 | 86.01% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1918 | P39086 | Glutamate receptor ionotropic kainate 1 |
0.74 nM |
Ki |
via Super-PRED
|
| CHEMBL3683 | Q13002 | Glutamate receptor ionotropic kainate 2 |
1.2 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.04% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.58% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.43% | 90.71% |
| CHEMBL204 | P00734 | Thrombin | 87.09% | 96.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.52% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.46% | 92.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.03% | 96.61% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 84.82% | 98.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.49% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.31% | 95.93% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.12% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.63% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.25% | 94.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.24% | 99.35% |
| CHEMBL5028 | O14672 | ADAM10 | 80.50% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 9839436 |
| LOTUS | LTS0000058 |
| wikiData | Q27077134 |