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N,N,6-trimethyl-5-[4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

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 3deea1c6-eb8a-4b68-85a7-0da088610af4
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
IUPAC Name N,N,6-trimethyl-5-[4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42N2O/c1-21(6-7-23-13-17-32-20-22(23)2)27-10-11-28-29(27,3)14-12-25-18-24-8-9-26(33(4)5)19-30(24)15-16-31(25,28)34-30/h6-8,13,17-18,20-21,26-28H,9-12,14-16,19H2,1-5H3
InChI Key DWEARRASECQSHP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42N2O
Molecular Weight 458.70 g/mol
Exact Mass 458.329713967 g/mol
Topological Polar Surface Area (TPSA) 25.40 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.74
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N,N,6-trimethyl-5-[4-(3-methyl-4-pyridinyl)but-3-en-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.5757 57.57%
Blood Brain Barrier + 0.8879 88.79%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.4938 49.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9938 99.38%
P-glycoprotein inhibitior + 0.8826 88.26%
P-glycoprotein substrate + 0.6738 67.38%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6635 66.35%
CYP3A4 inhibition - 0.5105 51.05%
CYP2C9 inhibition - 0.7266 72.66%
CYP2C19 inhibition - 0.6629 66.29%
CYP2D6 inhibition - 0.6713 67.13%
CYP1A2 inhibition - 0.6175 61.75%
CYP2C8 inhibition + 0.7975 79.75%
CYP inhibitory promiscuity + 0.5153 51.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5996 59.96%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9715 97.15%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.8897 88.97%
Ames mutagenesis - 0.5844 58.44%
Human Ether-a-go-go-Related Gene inhibition + 0.9309 93.09%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.7752 77.52%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.9317 93.17%
Acute Oral Toxicity (c) III 0.6138 61.38%
Estrogen receptor binding + 0.8830 88.30%
Androgen receptor binding + 0.6732 67.32%
Thyroid receptor binding + 0.6865 68.65%
Glucocorticoid receptor binding + 0.7995 79.95%
Aromatase binding + 0.7502 75.02%
PPAR gamma + 0.6416 64.16%
Honey bee toxicity - 0.7376 73.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9187 91.87%

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
CHEMBL226 P30542 Adenosine A1 receptor 93.02% 95.93%
CHEMBL2581 P07339 Cathepsin D 92.86% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 92.70% 92.97%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 92.37% 96.69%
CHEMBL202 P00374 Dihydrofolate reductase 91.84% 89.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.07% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.72% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.38% 91.11%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 89.68% 99.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.33% 90.08%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.67% 85.31%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.67% 93.40%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 87.12% 95.42%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.73% 97.25%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.64% 96.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.50% 100.00%
CHEMBL2000 P03952 Plasma kallikrein 85.11% 93.92%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.66% 97.47%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.98% 90.24%
CHEMBL2337 P48067 Glycine transporter 1 83.92% 95.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.86% 93.99%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.04% 95.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.86% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.26% 96.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.23% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.94% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.69% 88.56%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.62% 94.78%
CHEMBL3202 P48147 Prolyl endopeptidase 81.51% 90.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.19% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.88% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.88% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.26% 93.56%
CHEMBL290 Q13370 Phosphodiesterase 3B 80.26% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.18% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.14% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 80.09% 98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162892309
LOTUS LTS0131422
wikiData Q104990496