(9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl)methyl acetate

Details

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Internal ID ffad1489-4b60-4b2f-8603-e5dc9374aea9
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
IUPAC Name (9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl)methyl acetate
SMILES (Canonical) CC(=O)OCN1C2=CC=CC=C2C3=C(C1=O)C4C(CCC(C4O)(C)O)C(O3)(C)C
SMILES (Isomeric) CC(=O)OCN1C2=CC=CC=C2C3=C(C1=O)C4C(CCC(C4O)(C)O)C(O3)(C)C
InChI InChI=1S/C22H27NO6/c1-12(24)28-11-23-15-8-6-5-7-13(15)18-17(20(23)26)16-14(21(2,3)29-18)9-10-22(4,27)19(16)25/h5-8,14,16,19,25,27H,9-11H2,1-4H3
InChI Key WSNJPVCNURDQDC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H27NO6
Molecular Weight 401.50 g/mol
Exact Mass 401.18383758 g/mol
Topological Polar Surface Area (TPSA) 96.30 Ų
XlogP 1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl)methyl acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.15% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.58% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 95.29% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.13% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.72% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.52% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 88.34% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.85% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.04% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 84.84% 98.59%
CHEMBL5028 O14672 ADAM10 84.53% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.42% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.27% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.41% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.68% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.26% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.62% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.09% 85.14%

Plants that contains it

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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.
Halfordia kendack

Cross-Links

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PubChem 162864843
LOTUS LTS0121463
wikiData Q105311982