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(13aR)-12-ethenyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one

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 109feefc-84d8-4521-b793-afc78d1363b4
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
IUPAC Name (13aR)-12-ethenyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H18N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6,8-10,16,22H,1,4-5,7H2,2H3/t16-/m1/s1
InChI Key JWDQRUUCHPMNSY-MRXNPFEDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18N2O3
Molecular Weight 322.40 g/mol
Exact Mass 322.13174244 g/mol
Topological Polar Surface Area (TPSA) 62.70 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.73
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (13aR)-12-ethenyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9831 98.31%
Caco-2 + 0.7194 71.94%
Blood Brain Barrier + 0.8179 81.79%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8485 84.85%
OATP2B1 inhibitior - 0.7167 71.67%
OATP1B1 inhibitior + 0.9010 90.10%
OATP1B3 inhibitior + 0.9491 94.91%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior + 0.6178 61.78%
BSEP inhibitior + 0.7179 71.79%
P-glycoprotein inhibitior - 0.7064 70.64%
P-glycoprotein substrate - 0.5128 51.28%
CYP3A4 substrate + 0.6365 63.65%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8194 81.94%
CYP3A4 inhibition + 0.8128 81.28%
CYP2C9 inhibition - 0.7693 76.93%
CYP2C19 inhibition - 0.7590 75.90%
CYP2D6 inhibition - 0.8019 80.19%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.4630 46.30%
CYP inhibitory promiscuity + 0.6337 63.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6179 61.79%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.7732 77.32%
Skin corrosion - 0.9568 95.68%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5550 55.50%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8819 88.19%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6764 67.64%
Acute Oral Toxicity (c) III 0.5723 57.23%
Estrogen receptor binding + 0.6056 60.56%
Androgen receptor binding - 0.5840 58.40%
Thyroid receptor binding + 0.6996 69.96%
Glucocorticoid receptor binding + 0.8194 81.94%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6968 69.68%
Honey bee toxicity - 0.7870 78.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8125 81.25%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.71% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.56% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 97.66% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.56% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.85% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 94.02% 97.05%
CHEMBL217 P14416 Dopamine D2 receptor 93.84% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 92.58% 91.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.56% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.31% 93.03%
CHEMBL2535 P11166 Glucose transporter 88.62% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.61% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.44% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.99% 94.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.81% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.72% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.63% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.61% 99.23%
CHEMBL3438 Q05513 Protein kinase C zeta 82.71% 88.48%
CHEMBL5747 Q92793 CREB-binding protein 82.29% 95.12%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.14% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.68% 95.64%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.97% 96.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.87% 95.69%
CHEMBL3820 P35557 Hexokinase type IV 80.46% 91.96%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.20% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.10% 92.94%

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.
There are no matching plants.

Cross-Links

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PubChem 10853265
LOTUS LTS0055549
wikiData Q105136112