2,3-Methylenedioxy-4,7-dimethoxyquinoline

Details

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Internal ID 78711ac5-f80d-4b43-a84f-51dd389d35c7
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives
IUPAC Name 6,9-dimethoxy-[1,3]dioxolo[4,5-b]quinoline
SMILES (Canonical) COC1=CC2=C(C=C1)C(=C3C(=N2)OCO3)OC
SMILES (Isomeric) COC1=CC2=C(C=C1)C(=C3C(=N2)OCO3)OC
InChI InChI=1S/C12H11NO4/c1-14-7-3-4-8-9(5-7)13-12-11(10(8)15-2)16-6-17-12/h3-5H,6H2,1-2H3
InChI Key JOYNNZYGFVXVEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H11NO4
Molecular Weight 233.22 g/mol
Exact Mass 233.06880783 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3-Methylenedioxy-4,7-dimethoxyquinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9778 97.78%
Caco-2 + 0.6055 60.55%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.5815 58.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9651 96.51%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7173 71.73%
P-glycoprotein inhibitior - 0.9632 96.32%
P-glycoprotein substrate - 0.8467 84.67%
CYP3A4 substrate - 0.5674 56.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7291 72.91%
CYP3A4 inhibition + 0.7945 79.45%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.6103 61.03%
CYP2D6 inhibition - 0.6886 68.86%
CYP1A2 inhibition + 0.9296 92.96%
CYP2C8 inhibition + 0.4607 46.07%
CYP inhibitory promiscuity + 0.8665 86.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5492 54.92%
Eye corrosion - 0.9872 98.72%
Eye irritation + 0.8347 83.47%
Skin irritation - 0.8152 81.52%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7073 70.73%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.7923 79.23%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6522 65.22%
Acute Oral Toxicity (c) III 0.7013 70.13%
Estrogen receptor binding + 0.5521 55.21%
Androgen receptor binding + 0.6838 68.38%
Thyroid receptor binding + 0.5475 54.75%
Glucocorticoid receptor binding + 0.5575 55.75%
Aromatase binding + 0.7314 73.14%
PPAR gamma - 0.5857 58.57%
Honey bee toxicity - 0.9253 92.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity - 0.6485 64.85%

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 98.43% 91.11%
CHEMBL2039 P27338 Monoamine oxidase B 97.31% 92.51%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.39% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.40% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.09% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.96% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.67% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.61% 96.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.72% 80.96%
CHEMBL1907 P15144 Aminopeptidase N 84.39% 93.31%
CHEMBL4208 P20618 Proteasome component C5 83.70% 90.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.99% 85.30%
CHEMBL5747 Q92793 CREB-binding protein 82.37% 95.12%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 81.53% 95.39%
CHEMBL2535 P11166 Glucose transporter 81.27% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.26% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.76% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 80.53% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.19% 99.17%

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.
Acronychia pedunculata

Cross-Links

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PubChem 10775978
NPASS NPC65247
LOTUS LTS0041371
wikiData Q105132593