(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-1,6-dihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
| Internal ID | e3e7e111-d017-4dee-b6f0-e306dbf275ed |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-1,6-dihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide |
| SMILES (Canonical) | CC(C(=O)NC1C2CC(CC(=O)C2=C(OC1(C)C(Cl)Cl)O)O)N |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H]1[C@@H]2C[C@@H](CC(=O)C2=C(O[C@]1(C)C(Cl)Cl)O)O)N |
| InChI | InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-7-3-6(19)4-8(20)9(7)12(22)23-14(10,2)13(15)16/h5-7,10,13,19,22H,3-4,17H2,1-2H3,(H,18,21)/t5-,6-,7+,10+,14-/m0/s1 |
| InChI Key | HJBSBDYHPDWGEZ-NTQPJNNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20Cl2N2O5 |
| Molecular Weight | 367.20 g/mol |
| Exact Mass | 366.0749271 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-1,6-dihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/0d386440-864c-11ee-85f2-c7e109d52d57.jpg "2D Structure of (2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-1,6-dihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 98.82% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.30% | 98.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.59% | 99.35% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.91% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.85% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.67% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.29% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.83% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.05% | 90.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.58% | 91.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.48% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.15% | 83.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.06% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.87% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.31% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.20% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.65% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.80% | 92.29% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.81% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.61% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.81% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.53% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.10% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.52% | 98.05% |
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 | 173249 |
| LOTUS | LTS0196488 |
| wikiData | Q105109745 |