(6aR,9S)-N-[(1S,2S,4R,7S)-2-methoxy-7-(2-methylpropyl)-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

Details

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Internal ID ada8cfcb-efd8-4a7c-8c4a-2c360517386f
Taxonomy Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Lysergamides
IUPAC Name (6aR,9S)-N-[(1S,2S,4R,7S)-2-methoxy-7-(2-methylpropyl)-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) CC(C)CC1C(=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[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/C33H43N5O5/c1-18(2)13-26-30(40)37-12-8-11-27(37)33(42-6)38(26)31(41)32(43-33,19(3)4)35-29(39)21-14-23-22-9-7-10-24-28(22)20(16-34-24)15-25(23)36(5)17-21/h7,9-10,14,16,18-19,21,25-27,34H,8,11-13,15,17H2,1-6H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1
InChI Key IBKONBFVCDMGDA-BRMNWJGKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H43N5O5
Molecular Weight 589.70 g/mol
Exact Mass 589.32641949 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6aR,9S)-N-[(1S,2S,4R,7S)-2-methoxy-7-(2-methylpropyl)-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.06% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.48% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.36% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.22% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.71% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.82% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.60% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.49% 82.69%
CHEMBL3524 P56524 Histone deacetylase 4 89.49% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.19% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.00% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.33% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.03% 98.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.66% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.48% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.43% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.90% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.55% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.30% 96.47%
CHEMBL5747 Q92793 CREB-binding protein 84.85% 95.12%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.09% 99.18%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.05% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.76% 95.71%
CHEMBL2535 P11166 Glucose transporter 82.91% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.89% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.84% 96.39%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.80% 88.56%
CHEMBL217 P14416 Dopamine D2 receptor 82.36% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.66% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.60% 97.64%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.15% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.12% 96.77%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.05% 89.62%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.75% 90.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.47% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162938555
LOTUS LTS0019902
wikiData Q105036556