Ss-ergokryptam
Internal ID | 5c7ea744-a0d3-46f4-9242-d011135e4f0f |
Taxonomy | Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptams |
IUPAC Name | (9R)-N-[(2R)-1-[(3S,8aR)-3-[(2S)-butan-2-yl]-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)N1C(=O)C(C(C)C)NC(=O)C3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C |
SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N2CCC[C@@H]2C(=O)N1C(=O)[C@@H](C(C)C)NC(=O)[C@H]3CN(C4CC5=CNC6=CC=CC(=C56)C4=C3)C |
InChI | InChI=1S/C32H41N5O4/c1-6-18(4)28-32(41)36-12-8-11-24(36)30(39)37(28)31(40)27(17(2)3)34-29(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-25(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27-28,33H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25?,27+,28-/m0/s1 |
InChI Key | HKVSEIVDIONNKB-YIKRPKMRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H41N5O4 |
Molecular Weight | 559.70 g/mol |
Exact Mass | 559.31585481 g/mol |
Topological Polar Surface Area (TPSA) | 106.00 Ų |
XlogP | 3.60 |
There are no found synonyms. |
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 | 99.88% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.99% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.44% | 95.56% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.67% | 93.03% |
CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.92% | 96.31% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.44% | 95.89% |
CHEMBL2535 | P11166 | Glucose transporter | 92.75% | 98.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.38% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.56% | 98.33% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.45% | 89.62% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 91.24% | 95.62% |
CHEMBL3837 | P07711 | Cathepsin L | 91.23% | 96.61% |
CHEMBL4072 | P07858 | Cathepsin B | 91.22% | 93.67% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.08% | 90.08% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 90.98% | 97.50% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.81% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 90.30% | 97.56% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 89.68% | 98.59% |
CHEMBL228 | P31645 | Serotonin transporter | 89.61% | 95.51% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.39% | 96.77% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.38% | 96.47% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.88% | 93.56% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.79% | 98.05% |
CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.22% | 97.64% |
CHEMBL3691 | Q13822 | Autotaxin | 87.11% | 96.39% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.66% | 88.56% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.20% | 92.97% |
CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.13% | 94.66% |
CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.85% | 99.18% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 83.19% | 91.49% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.25% | 100.00% |
CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 81.19% | 97.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.94% | 99.23% |
CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.22% | 100.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.21% | 90.71% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.20% | 95.56% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.00% | 89.50% |
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.
Incarvillea sinensis |
PubChem | 139588243 |
LOTUS | LTS0221544 |
wikiData | Q105291341 |