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6,8-Dimethoxy-7-[(3,3-dimethyloxiran-2alpha-yl)methyl]-1,3-dioxolo[4,5-h]quinoline

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 627afb40-5801-40c6-8125-128c3e3ca453
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives
IUPAC Name 7-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinoline
SMILES (Canonical) CC1(C(O1)CC2=C(C3=C(C4=C(C=C3)OCO4)N=C2OC)OC)C
SMILES (Isomeric) CC1([C@H](O1)CC2=C(C3=C(C4=C(C=C3)OCO4)N=C2OC)OC)C
InChI InChI=1S/C17H19NO5/c1-17(2)12(23-17)7-10-14(19-3)9-5-6-11-15(22-8-21-11)13(9)18-16(10)20-4/h5-6,12H,7-8H2,1-4H3/t12-/m1/s1
InChI Key QOTWJEWVWRAEQQ-GFCCVEGCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H19NO5
Molecular Weight 317.34 g/mol
Exact Mass 317.12632271 g/mol
Topological Polar Surface Area (TPSA) 62.30 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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6,8-Dimethoxy-7-[(3,3-dimethyloxiran-2alpha-yl)methyl]-1,3-dioxolo[4,5-h]quinoline

2D Structure

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2D Structure of 6,8-Dimethoxy-7-[(3,3-dimethyloxiran-2alpha-yl)methyl]-1,3-dioxolo[4,5-h]quinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9547 95.47%
Caco-2 + 0.8277 82.77%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5561 55.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9096 90.96%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8232 82.32%
P-glycoprotein inhibitior - 0.7280 72.80%
P-glycoprotein substrate - 0.7334 73.34%
CYP3A4 substrate + 0.5834 58.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7353 73.53%
CYP3A4 inhibition + 0.7291 72.91%
CYP2C9 inhibition - 0.6932 69.32%
CYP2C19 inhibition - 0.6038 60.38%
CYP2D6 inhibition - 0.8596 85.96%
CYP1A2 inhibition + 0.6934 69.34%
CYP2C8 inhibition + 0.5096 50.96%
CYP inhibitory promiscuity + 0.7965 79.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5442 54.42%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.4929 49.29%
Skin irritation - 0.8030 80.30%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4544 45.44%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.7912 79.12%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6177 61.77%
Acute Oral Toxicity (c) III 0.5743 57.43%
Estrogen receptor binding + 0.8329 83.29%
Androgen receptor binding + 0.6104 61.04%
Thyroid receptor binding + 0.8304 83.04%
Glucocorticoid receptor binding + 0.8851 88.51%
Aromatase binding + 0.5985 59.85%
PPAR gamma + 0.7342 73.42%
Honey bee toxicity - 0.7970 79.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.6474 64.74%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.38% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.17% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.10% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.26% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.09% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.32% 97.09%
CHEMBL240 Q12809 HERG 88.27% 89.76%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.20% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.29% 86.33%
CHEMBL2039 P27338 Monoamine oxidase B 86.42% 92.51%
CHEMBL1937 Q92769 Histone deacetylase 2 86.14% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.05% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.29% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.25% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.13% 99.23%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 83.62% 94.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.36% 95.83%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.83% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.81% 94.80%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.41% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 81.72% 91.49%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.23% 82.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.42% 100.00%

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.
Orixa japonica

Cross-Links

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PubChem 15815867
NPASS NPC253365
LOTUS LTS0184199
wikiData Q104398941