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Norsegoline

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 c158e335-acbf-4286-b5b4-9cef65fcfdc9
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name methyl 12-methoxy-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-10-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H14N2O3/c1-22-14-9-12(18(21)23-2)16-15-11(7-8-19-17(14)15)10-5-3-4-6-13(10)20-16/h3-9,20H,1-2H3
InChI Key PPXQORDAFJQBRO-UHFFFAOYSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C18H14N2O3
Molecular Weight 306.30 g/mol
Exact Mass 306.10044231 g/mol
Topological Polar Surface Area (TPSA) 60.50 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.66
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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117694-98-1
SCHEMBL10423099
methyl 12-methoxy-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-10-carboxylate

2D Structure

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2D Structure of Norsegoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9956 99.56%
Caco-2 + 0.7842 78.42%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8245 82.45%
OATP2B1 inhibitior - 0.8496 84.96%
OATP1B1 inhibitior + 0.9247 92.47%
OATP1B3 inhibitior + 0.9522 95.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8443 84.43%
P-glycoprotein inhibitior - 0.4703 47.03%
P-glycoprotein substrate - 0.5749 57.49%
CYP3A4 substrate + 0.6003 60.03%
CYP2C9 substrate - 0.5761 57.61%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.7746 77.46%
CYP2C9 inhibition - 0.8072 80.72%
CYP2C19 inhibition - 0.7062 70.62%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition + 0.7881 78.81%
CYP2C8 inhibition + 0.8482 84.82%
CYP inhibitory promiscuity + 0.5346 53.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9350 93.50%
Carcinogenicity (trinary) Non-required 0.6215 62.15%
Eye corrosion - 0.9929 99.29%
Eye irritation + 0.5813 58.13%
Skin irritation - 0.8563 85.63%
Skin corrosion - 0.9793 97.93%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4046 40.46%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5618 56.18%
skin sensitisation - 0.9427 94.27%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7194 71.94%
Acute Oral Toxicity (c) III 0.6741 67.41%
Estrogen receptor binding + 0.8733 87.33%
Androgen receptor binding + 0.7249 72.49%
Thyroid receptor binding + 0.7201 72.01%
Glucocorticoid receptor binding + 0.9335 93.35%
Aromatase binding + 0.8158 81.58%
PPAR gamma + 0.7245 72.45%
Honey bee toxicity - 0.9268 92.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.5944 59.44%

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 98.23% 91.11%
CHEMBL240 Q12809 HERG 97.75% 89.76%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.35% 85.14%
CHEMBL2535 P11166 Glucose transporter 97.21% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.01% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 95.19% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 93.63% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.63% 89.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 89.50% 93.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.46% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.42% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.60% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 86.50% 91.49%
CHEMBL4208 P20618 Proteasome component C5 86.47% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.19% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.12% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.80% 92.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.50% 96.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 84.85% 95.48%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.32% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.46% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.40% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 83.13% 90.20%
CHEMBL4302 P08183 P-glycoprotein 1 82.23% 92.98%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.89% 96.67%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.28% 92.29%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.21% 93.99%

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 11109544
LOTUS LTS0161535
wikiData Q104395641