Quinolactacin A1

Details

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Internal ID 4f6742bd-2341-4fb9-ba24-4a82b996c95e
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (3R)-3-[(2S)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione
SMILES (Canonical) CCC(C)C1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1
SMILES (Isomeric) CC[C@H](C)[C@@H]1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1
InChI InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13+/m0/s1
InChI Key FLHQAMWKNPOTDV-TVQRCGJNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H18N2O2
Molecular Weight 270.33 g/mol
Exact Mass 270.136827821 g/mol
Topological Polar Surface Area (TPSA) 49.40 Ų
XlogP 2.50

Synonyms

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(+)-Quinolactacin A1
815576-68-2
(3R)-2,3-dihydro-4-methyl-3-[(1S)-1-methylpropyl]-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione
HY-N7480A
CS-0136107
(3R)-3-[(2S)-butan-2-yl]-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione

2D Structure

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2D Structure of Quinolactacin A1

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 98.32% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.16% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 96.72% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.42% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.19% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.84% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.54% 93.99%
CHEMBL202 P00374 Dihydrofolate reductase 90.29% 89.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 84.55% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.04% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.15% 82.69%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.11% 89.62%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.84% 92.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.79% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.47% 83.10%

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 26202199
LOTUS LTS0191306
wikiData Q104997108