PlantaeDB Logo
Login Sign-up

(1R)-3-[(3R,4R)-3-ethyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

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

Top
Internal ID dcb22c99-fc15-4cb3-bc49-55e65b480bd5
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > 4-quinolinemethanols
IUPAC Name (1R)-3-[(3R,4R)-3-ethyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILES (Canonical) CCC1CN(CCC1CCC(C2=C3C=C(C=CC3=NC=C2)OC)O)C
SMILES (Isomeric) CC[C@H]1CN(CC[C@H]1CC[C@H](C2=C3C=C(C=CC3=NC=C2)OC)O)C
InChI InChI=1S/C21H30N2O2/c1-4-15-14-23(2)12-10-16(15)5-8-21(24)18-9-11-22-20-7-6-17(25-3)13-19(18)20/h6-7,9,11,13,15-16,21,24H,4-5,8,10,12,14H2,1-3H3/t15-,16+,21+/m0/s1
InChI Key RDFOTJWPILJKAI-GCKMJXCFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H30N2O2
Molecular Weight 342.50 g/mol
Exact Mass 342.230728204 g/mol
Topological Polar Surface Area (TPSA) 45.60 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R)-3-[(3R,4R)-3-ethyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 + 0.7665 76.65%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5784 57.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9376 93.76%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9282 92.82%
P-glycoprotein inhibitior - 0.5374 53.74%
P-glycoprotein substrate + 0.8639 86.39%
CYP3A4 substrate + 0.6079 60.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5922 59.22%
CYP3A4 inhibition - 0.6257 62.57%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.8777 87.77%
CYP2D6 inhibition + 0.6863 68.63%
CYP1A2 inhibition - 0.8449 84.49%
CYP2C8 inhibition - 0.6660 66.60%
CYP inhibitory promiscuity - 0.9097 90.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9817 98.17%
Skin irritation - 0.7414 74.14%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9191 91.91%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8867 88.67%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9618 96.18%
Acute Oral Toxicity (c) III 0.6590 65.90%
Estrogen receptor binding + 0.5659 56.59%
Androgen receptor binding + 0.6895 68.95%
Thyroid receptor binding + 0.7127 71.27%
Glucocorticoid receptor binding - 0.5941 59.41%
Aromatase binding + 0.6578 65.78%
PPAR gamma - 0.7412 74.12%
Honey bee toxicity - 0.8900 89.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.4733 47.33%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.73% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.09% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.07% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.18% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.97% 92.62%
CHEMBL5747 Q92793 CREB-binding protein 89.25% 95.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.01% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.90% 96.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.72% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.58% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.70% 97.09%
CHEMBL2535 P11166 Glucose transporter 86.41% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.10% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.06% 97.36%
CHEMBL1907 P15144 Aminopeptidase N 85.53% 93.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.83% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.57% 92.94%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.14% 93.65%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.89% 96.47%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.89% 99.18%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.78% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.48% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.47% 93.99%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.42% 97.53%
CHEMBL1871 P10275 Androgen Receptor 80.66% 96.43%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.51% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.51% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.50% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.36% 89.62%

Plants that contains it

Top
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.
Guettarda trimera

Cross-Links

Top
PubChem 162942435
LOTUS LTS0247637
wikiData Q105234191