Eduleine

Details

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Internal ID 814c2a6a-77cd-4671-9490-ff08693e2a16
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines
IUPAC Name 7-methoxy-1-methyl-2-phenylquinolin-4-one
SMILES (Canonical) CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC=CC=C3
SMILES (Isomeric) CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC=CC=C3
InChI InChI=1S/C17H15NO2/c1-18-15(12-6-4-3-5-7-12)11-17(19)14-9-8-13(20-2)10-16(14)18/h3-11H,1-2H3
InChI Key SNNYHVVKJUPXKZ-UHFFFAOYSA-N
Popularity 26 references in papers

Physical and Chemical Properties

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Molecular Formula C17H15NO2
Molecular Weight 265.31 g/mol
Exact Mass 265.110278721 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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483-51-2
7-methoxy-1-methyl-2-phenylquinolin-4-one
7-methoxy-1-methyl-2-phenyl-quinolin-4-one
7-methoxy-1-methyl-2-phenyl-4(1H)-quinolinone
7-methoxy-1-methyl-2-phenylquinolin-4(1h)-one
NSC-77150
KY2D9CAQ7P
MLS000549198
SMR000113846
4(1H)-Quinolone, 7-methoxy-1-methyl-2-phenyl-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Eduleine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 + 0.9602 96.02%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.8562 85.62%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.9589 95.89%
OATP1B3 inhibitior + 0.9641 96.41%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8051 80.51%
P-glycoprotein inhibitior - 0.5219 52.19%
P-glycoprotein substrate - 0.8617 86.17%
CYP3A4 substrate + 0.5091 50.91%
CYP2C9 substrate - 0.8165 81.65%
CYP2D6 substrate - 0.8111 81.11%
CYP3A4 inhibition + 0.5635 56.35%
CYP2C9 inhibition + 0.5138 51.38%
CYP2C19 inhibition - 0.5159 51.59%
CYP2D6 inhibition - 0.7267 72.67%
CYP1A2 inhibition + 0.6887 68.87%
CYP2C8 inhibition - 0.7680 76.80%
CYP inhibitory promiscuity + 0.7621 76.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9410 94.10%
Carcinogenicity (trinary) Warning 0.3968 39.68%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.4826 48.26%
Skin irritation - 0.8215 82.15%
Skin corrosion - 0.9680 96.80%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5092 50.92%
Micronuclear + 0.7559 75.59%
Hepatotoxicity - 0.6204 62.04%
skin sensitisation - 0.9342 93.42%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6662 66.62%
Acute Oral Toxicity (c) III 0.6913 69.13%
Estrogen receptor binding + 0.8878 88.78%
Androgen receptor binding + 0.9216 92.16%
Thyroid receptor binding + 0.6771 67.71%
Glucocorticoid receptor binding + 0.8866 88.66%
Aromatase binding + 0.8411 84.11%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9067 90.67%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.8000 80.00%
Fish aquatic toxicity - 0.4118 41.18%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.74% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 94.28% 92.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.12% 86.33%
CHEMBL1907 P15144 Aminopeptidase N 93.69% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.87% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.88% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.11% 94.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.85% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.95% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.14% 99.15%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.84% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.69% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.59% 93.40%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.23% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.00% 90.00%

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.
Alpinia officinarum
Casimiroa edulis
Conchocarpus marginatus
Espeletiopsis purpurascens
Helianthus californicus
Hornstedtia reticulata
Imperata cylindrica
Phlebodium aureum
Plectranthus hereroensis
Spiraea prunifolia
Ursinia anthemoides

Cross-Links

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PubChem 253834
NPASS NPC299582
LOTUS LTS0275620
wikiData Q82029708