(6aR,9R)-N-[(1S,2S,4R,7S)-2-methoxy-5,8-dioxo-4,7-di(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 | 94286e38-504c-4f97-8283-639a97c4b11a |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines |
| IUPAC Name | (6aR,9R)-N-[(1S,2S,4R,7S)-2-methoxy-5,8-dioxo-4,7-di(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) | CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC |
| InChI | InChI=1S/C32H41N5O5/c1-17(2)27-29(39)36-12-8-11-25(36)32(41-6)37(27)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33H,8,11-12,14,16H2,1-6H3,(H,34,38)/t20-,24-,25+,27+,31-,32+/m1/s1 |
| InChI Key | NLMADGWRGZRDLJ-COUIBUQBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H41N5O5 |
| Molecular Weight | 575.70 g/mol |
| Exact Mass | 575.31076943 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (6aR,9R)-N-[(1S,2S,4R,7S)-2-methoxy-5,8-dioxo-4,7-di(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/aa9cbda0-85a4-11ee-b432-4123df710208.jpg "2D Structure of (6aR,9R)-N-[(1S,2S,4R,7S)-2-methoxy-5,8-dioxo-4,7-di(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 | 99.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.35% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.34% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.75% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.40% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.89% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.79% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.43% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.03% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.34% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.83% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.55% | 96.77% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.37% | 95.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.79% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.72% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.73% | 90.08% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.63% | 99.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.58% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.46% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.92% | 98.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.91% | 96.39% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.52% | 95.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.31% | 83.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.38% | 97.64% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.34% | 83.10% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.27% | 97.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.20% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.15% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
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 | 13996812 |
| LOTUS | LTS0107699 |
| wikiData | Q105181421 |