2-amino-N-[1-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide
| Internal ID | 024305ed-8cc2-4cfa-9606-e927abce312a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-amino-N-[1-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide |
| SMILES (Canonical) | CC(C(=O)NC(C)C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N |
| SMILES (Isomeric) | CC(C(=O)NC(C)C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N |
| InChI | InChI=1S/C17H25Cl2N3O7/c1-5(20)13(26)21-6(2)14(27)22-12-10-9(7(23)4-8(24)11(10)25)15(28)29-17(12,3)16(18)19/h5-6,8,10-12,16,23-25H,4,20H2,1-3H3,(H,21,26)(H,22,27) |
| InChI Key | IYAPNLVPSZAHNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25Cl2N3O7 |
| Molecular Weight | 454.30 g/mol |
| Exact Mass | 453.1069555 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 2-amino-N-[1-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/b5cdc4a0-8582-11ee-9150-656525f2ba00.jpg "2D Structure of 2-amino-N-[1-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]propanamide")
| 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 | 99.35% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.90% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.62% | 89.63% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.52% | 99.35% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.49% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.52% | 90.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.29% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.62% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.59% | 97.14% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.56% | 91.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 86.22% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.93% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.46% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.31% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.11% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.49% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.39% | 95.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.11% | 98.05% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.07% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.95% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.65% | 96.61% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.96% | 83.10% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.57% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.32% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.99% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 97.50% |
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 | 163018749 |
| LOTUS | LTS0083218 |
| wikiData | Q105122611 |