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3-ethyl-9,10-dimethoxy-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

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 a1bf27ec-06a2-4e79-b3c4-f94b8171f8f1
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 3-ethyl-9,10-dimethoxy-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3
InChI Key AVJZNOIWPGXYKM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H37N3O2
Molecular Weight 459.60 g/mol
Exact Mass 459.28857743 g/mol
Topological Polar Surface Area (TPSA) 49.50 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 4
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 3-ethyl-9,10-dimethoxy-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9853 98.53%
Caco-2 + 0.5537 55.37%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.4020 40.20%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9265 92.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.8487 84.87%
P-glycoprotein substrate + 0.9137 91.37%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 0.8185 81.85%
CYP2D6 substrate + 0.7349 73.49%
CYP3A4 inhibition - 0.7319 73.19%
CYP2C9 inhibition - 0.8975 89.75%
CYP2C19 inhibition - 0.8873 88.73%
CYP2D6 inhibition + 0.8991 89.91%
CYP1A2 inhibition - 0.7956 79.56%
CYP2C8 inhibition + 0.6187 61.87%
CYP inhibitory promiscuity - 0.8080 80.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6763 67.63%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9869 98.69%
Skin irritation - 0.7326 73.26%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9826 98.26%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6905 69.05%
Acute Oral Toxicity (c) III 0.5316 53.16%
Estrogen receptor binding + 0.7567 75.67%
Androgen receptor binding + 0.8107 81.07%
Thyroid receptor binding + 0.7100 71.00%
Glucocorticoid receptor binding + 0.7347 73.47%
Aromatase binding - 0.5459 54.59%
PPAR gamma + 0.5316 53.16%
Honey bee toxicity - 0.7500 75.00%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.3832 38.32%

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 99.00% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.30% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.48% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.43% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.45% 98.95%
CHEMBL2535 P11166 Glucose transporter 93.11% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.99% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.46% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.71% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.08% 86.33%
CHEMBL228 P31645 Serotonin transporter 88.08% 95.51%
CHEMBL1914 P06276 Butyrylcholinesterase 88.01% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.33% 92.62%
CHEMBL217 P14416 Dopamine D2 receptor 86.03% 95.62%
CHEMBL4302 P08183 P-glycoprotein 1 85.74% 92.98%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.52% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.22% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.98% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.14% 98.59%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.69% 89.62%
CHEMBL5747 Q92793 CREB-binding protein 82.25% 95.12%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.18% 92.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.74% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.04% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.02% 94.00%

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 4491374
LOTUS LTS0203582
wikiData Q104919592