(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylsulfanylethyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
| Internal ID | 219b1ded-b09d-47a0-8672-1211e9e32105 |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines |
| IUPAC Name | (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylsulfanylethyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H39N5O5S/c1-17(2)30(29(39)36-23(10-12-42-4)28(38)35-11-6-9-25(35)31(36,40)41-30)33-27(37)19-13-21-20-7-5-8-22-26(20)18(15-32-22)14-24(21)34(3)16-19/h5,7-8,13,15,17,19,23-25,32,40H,6,9-12,14,16H2,1-4H3,(H,33,37)/t19-,23+,24-,25+,30-,31+/m1/s1 |
| InChI Key | KRNFNSQJJMDXAQ-QIOPVHFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H39N5O5S |
| Molecular Weight | 593.70 g/mol |
| Exact Mass | 593.26719054 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylsulfanylethyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/e0907830-8438-11ee-aecd-ff71c7b44445.jpg "2D Structure of (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylsulfanylethyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide")
| 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 | 99.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.21% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.46% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.45% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.54% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.34% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.33% | 90.08% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.67% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.49% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.07% | 98.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.25% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.60% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.04% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.90% | 95.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.81% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.93% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.87% | 97.64% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.66% | 96.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.34% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.24% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.32% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.00% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.18% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.90% | 99.18% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.86% | 96.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.68% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.62% | 91.24% |
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 | 101696511 |
| LOTUS | LTS0187411 |
| wikiData | Q105145128 |