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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]methyl]oxane-2,3,4,5-tetrol

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 1995a1ca-8579-479f-a750-7e049752ff54
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]methyl]oxane-2,3,4,5-tetrol
SMILES (Canonical) CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4CC6(C(C(C(CO6)O)O)O)O)O)OC)OC)OC
SMILES (Isomeric) CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4CC6(C(C(C(CO6)O)O)O)O)O)OC)OC)OC
InChI InChI=1S/C34H48N2O9/c1-5-19-16-35-8-6-21-13-30(43-3)31(44-4)15-24(21)25(35)10-22(19)11-26-23-14-29(42-2)27(37)12-20(23)7-9-36(26)18-34(41)33(40)32(39)28(38)17-45-34/h12-15,19,22,25-26,28,32-33,37-41H,5-11,16-18H2,1-4H3
InChI Key PHANIVGAHBXZOI-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) 145.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 11
H-Bond Donor 5
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]methyl]oxane-2,3,4,5-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8214 82.14%
Caco-2 - 0.8030 80.30%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Lysosomes 0.4746 47.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9220 92.20%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9434 94.34%
P-glycoprotein inhibitior + 0.6854 68.54%
P-glycoprotein substrate + 0.8563 85.63%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.6563 65.63%
CYP3A4 inhibition - 0.9619 96.19%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.8735 87.35%
CYP2D6 inhibition - 0.8608 86.08%
CYP1A2 inhibition - 0.9268 92.68%
CYP2C8 inhibition + 0.6066 60.66%
CYP inhibitory promiscuity - 0.9639 96.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6303 63.03%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.8008 80.08%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8855 88.55%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7404 74.04%
Acute Oral Toxicity (c) III 0.5848 58.48%
Estrogen receptor binding + 0.8618 86.18%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding + 0.5786 57.86%
Glucocorticoid receptor binding + 0.7541 75.41%
Aromatase binding + 0.6173 61.73%
PPAR gamma + 0.6522 65.22%
Honey bee toxicity - 0.7319 73.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5251 52.51%
Fish aquatic toxicity + 0.6650 66.50%

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 99.58% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 98.00% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.51% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.80% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.49% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.25% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.02% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.91% 82.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.54% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL5747 Q92793 CREB-binding protein 88.68% 95.12%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.23% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.41% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.72% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.70% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.64% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.63% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.20% 97.14%
CHEMBL2535 P11166 Glucose transporter 83.19% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 82.99% 95.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.22% 91.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.99% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.27% 95.56%

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.
Carapichea ipecacuanha

Cross-Links

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PubChem 162928829
LOTUS LTS0027635
wikiData Q105208828