O-Methylptelefolonium

Details

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Internal ID c88b78c9-5153-4864-a1f0-a169fd03ab47
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Dihydrofuranoquinolines
IUPAC Name 4,6,8-trimethoxy-9-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[2,3-b]quinolin-9-ium
SMILES (Canonical) CC(=C)C1CC2=C(C3=C(C(=CC(=C3)OC)OC)[N+](=C2O1)C)OC
SMILES (Isomeric) CC(=C)C1CC2=C(C3=C(C(=CC(=C3)OC)OC)[N+](=C2O1)C)OC
InChI InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1
InChI Key GZDGTOJAUNXBGU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H22NO4+
Molecular Weight 316.40 g/mol
Exact Mass 316.15488318 g/mol
Topological Polar Surface Area (TPSA) 40.80 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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52768-97-5
C10732
4,6,8-trimethoxy-9-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[2,3-b]quinolin-9-ium
AC1L3XQK
CHEBI:7687
DTXSID70276417
Q27107560
2-isopropenyl-4,6,8-trimethoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium

2D Structure

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2D Structure of O-Methylptelefolonium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8978 89.78%
Caco-2 + 0.8769 87.69%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Nucleus 0.3045 30.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9152 91.52%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7916 79.16%
P-glycoprotein inhibitior - 0.7164 71.64%
P-glycoprotein substrate - 0.6859 68.59%
CYP3A4 substrate + 0.5725 57.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6848 68.48%
CYP3A4 inhibition - 0.6802 68.02%
CYP2C9 inhibition - 0.7526 75.26%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8214 82.14%
CYP1A2 inhibition + 0.6628 66.28%
CYP2C8 inhibition - 0.5616 56.16%
CYP inhibitory promiscuity + 0.5349 53.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4344 43.44%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.7071 70.71%
Skin irritation - 0.8015 80.15%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4728 47.28%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8557 85.57%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7571 75.71%
Acute Oral Toxicity (c) III 0.5769 57.69%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding - 0.5537 55.37%
Thyroid receptor binding + 0.8032 80.32%
Glucocorticoid receptor binding + 0.7164 71.64%
Aromatase binding + 0.5352 53.52%
PPAR gamma - 0.5054 50.54%
Honey bee toxicity - 0.7448 74.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5851 58.51%
Fish aquatic toxicity + 0.8198 81.98%

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 97.16% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.56% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.17% 91.49%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.60% 92.94%
CHEMBL240 Q12809 HERG 92.09% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.91% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.75% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.96% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.37% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL3438 Q05513 Protein kinase C zeta 84.95% 88.48%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.11% 97.14%
CHEMBL4208 P20618 Proteasome component C5 80.83% 90.00%
CHEMBL1871 P10275 Androgen Receptor 80.44% 96.43%
CHEMBL5747 Q92793 CREB-binding protein 80.28% 95.12%

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.
Ephedra equisetina
Ephedra intermedia
Ephedra sinica
Equisetum hyemale

Cross-Links

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PubChem 148759
NPASS NPC69934