Ergovaline
| Internal ID | 7eca3eb3-fad7-48df-be34-468b6125e1c9 |
| Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines |
| IUPAC Name | (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-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)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChI | InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 |
| InChI Key | BGHDUTQZGWOQIA-VQSKNWBGSA-N |
| Popularity | 311 references in papers |
| Molecular Formula | C29H35N5O5 |
| Molecular Weight | 533.60 g/mol |
| Exact Mass | 533.26381923 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.40 |
| 2873-38-3 |
| 059E2O9IV4 |
| (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-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 |
| UNII-059E2O9IV4 |
| 12'-Hydroxy-2'-methyl-5'alpha-(1-methylethyl)-ergotaman-3',6',18-trione |
| SCHEMBL14887086 |
| DTXSID10893243 |
| CHEBI:184047 |
| 12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione |
| Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(1-methylethyl)-, (5'alpha)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.79% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.04% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.00% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.61% | 95.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.59% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.12% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.63% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.57% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.64% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.69% | 92.97% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.33% | 97.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.99% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.07% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.03% | 88.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.00% | 96.77% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.89% | 98.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.70% | 96.21% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.58% | 97.64% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.58% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.77% | 85.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.07% | 99.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.92% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.75% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.01% | 83.10% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.86% | 91.24% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.86% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.16% | 90.08% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.05% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.88% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.31% | 98.05% |
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.
| Cenchrus echinatus |
| Festuca arundinacea |
| Festuca rubra |
| PubChem | 104843 |
| LOTUS | LTS0102536 |
| wikiData | Q5385834 |