Loayvfvypwfisk-uhfffaoysa-
| Internal ID | 33a8543b-5266-4fa5-8814-980daa367134 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1,4-bis(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione |
| SMILES (Canonical) | COC1=CC=CC2=C1NC3=C2C(=CN=C3C(=O)CCC(=O)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1NC3=C2C(=CN=C3C(=O)CCC(=O)C4=NC=C(C5=C4NC6=C5C=CC=C6OC)OC)OC |
| InChI | InChI=1S/C30H26N4O6/c1-37-19-9-5-7-15-23-21(39-3)13-31-27(29(23)33-25(15)19)17(35)11-12-18(36)28-30-24(22(40-4)14-32-28)16-8-6-10-20(38-2)26(16)34-30/h5-10,13-14,33-34H,11-12H2,1-4H3 |
| InChI Key | LOAYVFVYPWFISK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H26N4O6 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.18523456 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 4.20 |
| LOAYVFVYPWFISK-UHFFFAOYSA- |
| InChI=1/C30H26N4O6/c1-37-19-9-5-7-15-23-21(39-3)13-31-27(29(23)33-25(15)19)17(35)11-12-18(36)28-30-24(22(40-4)14-32-28)16-8-6-10-20(38-2)26(16)34-30/h5-10,13-14,33-34H,11-12H2,1-4H3 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.84% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.77% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.24% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.66% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.62% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.69% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.14% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.72% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.45% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.24% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.04% | 93.31% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.68% | 90.20% |
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.
| Picrasma quassioides |
| PubChem | 21637696 |
| LOTUS | LTS0129094 |
| wikiData | Q105154611 |