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1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-3,4-dihydroisoquinoline-6,7-diol

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 b2506115-4198-4059-98bf-ba74e5be4f60
Taxonomy Alkaloids and derivatives > Emetine alkaloids
IUPAC Name 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-3,4-dihydroisoquinoline-6,7-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H34N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,23,30-31H,4-10,15H2,1-3H3
InChI Key OAIJXTDQJIUEGV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H34N2O4
Molecular Weight 450.60 g/mol
Exact Mass 450.25185757 g/mol
Topological Polar Surface Area (TPSA) 74.50 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-3,4-dihydroisoquinoline-6,7-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5525 55.25%
Caco-2 - 0.5189 51.89%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7345 73.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9050 90.50%
OATP1B3 inhibitior + 0.9336 93.36%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9464 94.64%
P-glycoprotein inhibitior + 0.7047 70.47%
P-glycoprotein substrate + 0.8289 82.89%
CYP3A4 substrate + 0.6728 67.28%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate + 0.4359 43.59%
CYP3A4 inhibition - 0.8511 85.11%
CYP2C9 inhibition - 0.9224 92.24%
CYP2C19 inhibition - 0.9038 90.38%
CYP2D6 inhibition - 0.6204 62.04%
CYP1A2 inhibition - 0.8361 83.61%
CYP2C8 inhibition + 0.4745 47.45%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6878 68.78%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9601 96.01%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9003 90.03%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6025 60.25%
Acute Oral Toxicity (c) III 0.6676 66.76%
Estrogen receptor binding + 0.8313 83.13%
Androgen receptor binding + 0.7095 70.95%
Thyroid receptor binding + 0.6741 67.41%
Glucocorticoid receptor binding + 0.7718 77.18%
Aromatase binding + 0.6303 63.03%
PPAR gamma - 0.5256 52.56%
Honey bee toxicity - 0.7763 77.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6051 60.51%
Fish aquatic toxicity + 0.8295 82.95%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 97.80% 92.94%
CHEMBL2581 P07339 Cathepsin D 95.30% 98.95%
CHEMBL261 P00915 Carbonic anhydrase I 94.33% 96.76%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.34% 95.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.78% 91.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.42% 85.14%
CHEMBL5747 Q92793 CREB-binding protein 90.75% 95.12%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.98% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.59% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.68% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.16% 91.11%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.07% 96.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.02% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.18% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.79% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.69% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.34% 82.38%
CHEMBL284 P27487 Dipeptidyl peptidase IV 86.24% 95.69%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 82.40% 92.68%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.33% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.87% 89.62%
CHEMBL3438 Q05513 Protein kinase C zeta 80.84% 88.48%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.48% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.42% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.22% 90.71%

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 162943114
LOTUS LTS0030450
wikiData Q105188704