N-[5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]-4-hydroxybenzamide
| Internal ID | fe314d0c-6f42-4b3c-a4a6-5511859609ae |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | N-[5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]-4-hydroxybenzamide |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(C)C(C)O)C2=CN1NC(=O)C4=CC=C(C=C4)O)C)Cl |
| SMILES (Isomeric) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(C)C(C)O)C2=CN1NC(=O)C4=CC=C(C=C4)O)C)Cl |
| InChI | InChI=1S/C30H31ClN2O7/c1-6-15(2)7-10-19-13-21-22(14-33(19)32-28(38)18-8-11-20(35)12-9-18)24-23(26(36)16(3)17(4)34)29(39)40-30(24,5)27(37)25(21)31/h7-17,34-35H,6H2,1-5H3,(H,32,38) |
| InChI Key | SXIQVVVVQFRQPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H31ClN2O7 |
| Molecular Weight | 567.00 g/mol |
| Exact Mass | 566.1819790 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of N-[5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]-4-hydroxybenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/89710d60-85e8-11ee-ab03-01a132d6650f.jpg "2D Structure of N-[5-chloro-9-(3-hydroxy-2-methylbutanoyl)-6a-methyl-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]-4-hydroxybenzamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.09% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL268 | P43235 | Cathepsin K | 91.31% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.10% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.63% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.55% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.44% | 93.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.42% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.20% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.17% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.63% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.80% | 94.45% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 81.49% | 98.57% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.14% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.99% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.29% | 97.25% |
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 | 163027440 |
| LOTUS | LTS0078695 |
| wikiData | Q104197747 |