6-[(4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Details

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Internal ID 18c1ba2c-b98a-4ffe-8879-c4141a9f0086
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
IUPAC Name 6-[(4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILES (Canonical) C[N+]1(CCC2=CC3=C(C=C2C1)OCO3)CC4=CC=C(C=C4)OC
SMILES (Isomeric) C[N+]1(CCC2=CC3=C(C=C2C1)OCO3)CC4=CC=C(C=C4)OC
InChI InChI=1S/C19H22NO3/c1-20(11-14-3-5-17(21-2)6-4-14)8-7-15-9-18-19(23-13-22-18)10-16(15)12-20/h3-6,9-10H,7-8,11-13H2,1-2H3/q+1
InChI Key LTBVHEXEWCUCIZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22NO3+
Molecular Weight 312.40 g/mol
Exact Mass 312.15996856 g/mol
Topological Polar Surface Area (TPSA) 27.70 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(4-methoxyphenyl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8330 83.30%
Caco-2 + 0.8990 89.90%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4743 47.43%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.6442 64.42%
P-glycoprotein inhibitior + 0.7342 73.42%
P-glycoprotein substrate - 0.8340 83.40%
CYP3A4 substrate + 0.5185 51.85%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate + 0.4099 40.99%
CYP3A4 inhibition - 0.8549 85.49%
CYP2C9 inhibition - 0.9464 94.64%
CYP2C19 inhibition - 0.9197 91.97%
CYP2D6 inhibition + 0.7741 77.41%
CYP1A2 inhibition - 0.6088 60.88%
CYP2C8 inhibition - 0.6526 65.26%
CYP inhibitory promiscuity - 0.6119 61.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.6478 64.78%
Skin irritation - 0.7911 79.11%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8019 80.19%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8700 87.00%
Acute Oral Toxicity (c) III 0.6463 64.63%
Estrogen receptor binding + 0.8643 86.43%
Androgen receptor binding + 0.7753 77.53%
Thyroid receptor binding + 0.6067 60.67%
Glucocorticoid receptor binding - 0.5848 58.48%
Aromatase binding - 0.5773 57.73%
PPAR gamma + 0.6222 62.22%
Honey bee toxicity - 0.8945 89.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8978 89.78%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.54% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.29% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.63% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.66% 95.56%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 89.74% 80.96%
CHEMBL4208 P20618 Proteasome component C5 89.66% 90.00%
CHEMBL2581 P07339 Cathepsin D 89.49% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.43% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.36% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.94% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.55% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.49% 94.80%
CHEMBL2535 P11166 Glucose transporter 83.81% 98.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.21% 85.30%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.31% 90.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.94% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.08% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.21% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.10% 94.73%

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.
Sarcocapnos enneaphylla subsp. saetabensis

Cross-Links

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PubChem 15690616
LOTUS LTS0023272
wikiData Q105156877