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2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]-2-methyloxane-3,4,5-triol

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 0ab66111-e828-4015-8798-f884f2fa7d68
Taxonomy Alkaloids and derivatives > Emetine alkaloids
IUPAC Name 2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]-2-methyloxane-3,4,5-triol
SMILES (Canonical) CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4OC6(C(C(C(CO6)O)O)O)C)O)OC)OC)OC
SMILES (Isomeric) CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4OC6(C(C(C(CO6)O)O)O)C)O)OC)OC)OC
InChI InChI=1S/C34H48N2O9/c1-6-19-17-35-9-7-21-14-30(42-4)31(43-5)16-23(21)25(35)11-22(19)12-26-24-15-29(41-3)27(37)13-20(24)8-10-36(26)45-34(2)33(40)32(39)28(38)18-44-34/h13-16,19,22,25-26,28,32-33,37-40H,6-12,17-18H2,1-5H3
InChI Key CKIJLHKLOAUUBM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48N2O9
Molecular Weight 628.80 g/mol
Exact Mass 628.33598111 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]oxy]-2-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6373 63.73%
Caco-2 - 0.7837 78.37%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.4846 48.46%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9826 98.26%
P-glycoprotein inhibitior + 0.7255 72.55%
P-glycoprotein substrate + 0.8481 84.81%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate + 0.3772 37.72%
CYP3A4 inhibition - 0.8991 89.91%
CYP2C9 inhibition - 0.8568 85.68%
CYP2C19 inhibition - 0.7619 76.19%
CYP2D6 inhibition - 0.6805 68.05%
CYP1A2 inhibition - 0.8931 89.31%
CYP2C8 inhibition + 0.6343 63.43%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9397 93.97%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9008 90.08%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8513 85.13%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5536 55.36%
Acute Oral Toxicity (c) III 0.6052 60.52%
Estrogen receptor binding + 0.8715 87.15%
Androgen receptor binding + 0.7663 76.63%
Thyroid receptor binding + 0.5810 58.10%
Glucocorticoid receptor binding + 0.7897 78.97%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.6674 66.74%
Honey bee toxicity - 0.7165 71.65%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity + 0.7525 75.25%

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 99.75% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 98.62% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.89% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.32% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.86% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.10% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.25% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.99% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.62% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.08% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.89% 94.00%
CHEMBL2535 P11166 Glucose transporter 84.34% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.32% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.27% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.78% 89.50%
CHEMBL5747 Q92793 CREB-binding protein 83.73% 95.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.54% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.43% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.26% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.86% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.86% 93.99%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.46% 96.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.35% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.32% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%

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 162880583
LOTUS LTS0089668
wikiData Q104962396