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[(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

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 ad68ec52-9928-4712-a80e-42acfb170d32
Taxonomy Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
IUPAC Name [(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H38N3O4/c1-35(2,3)28(16-22-20-33-27-9-7-6-8-25(22)27)31(36)39-30-18-26-21(17-29(30)38-5)12-14-34-15-13-23-10-11-24(37-4)19-32(23,26)34/h6-11,13,17-18,20,24,28,33H,12,14-16,19H2,1-5H3/q+1/t24-,28-,32-/m0/s1
InChI Key UWBLKEXHFMXSHI-FYMVNZAOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38N3O4+
Molecular Weight 528.70 g/mol
Exact Mass 528.28623170 g/mol
Topological Polar Surface Area (TPSA) 63.80 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5346 53.46%
Caco-2 - 0.6295 62.95%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7382 73.82%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8853 88.53%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9272 92.72%
P-glycoprotein substrate + 0.7843 78.43%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.8094 80.94%
CYP2D6 substrate - 0.7463 74.63%
CYP3A4 inhibition - 0.8835 88.35%
CYP2C9 inhibition - 0.8648 86.48%
CYP2C19 inhibition - 0.8578 85.78%
CYP2D6 inhibition - 0.7130 71.30%
CYP1A2 inhibition - 0.7360 73.60%
CYP2C8 inhibition + 0.6722 67.22%
CYP inhibitory promiscuity - 0.5493 54.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5096 50.96%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9480 94.80%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8307 83.07%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6600 66.00%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9238 92.38%
Acute Oral Toxicity (c) III 0.6301 63.01%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.6885 68.85%
Thyroid receptor binding + 0.7208 72.08%
Glucocorticoid receptor binding + 0.8330 83.30%
Aromatase binding + 0.5306 53.06%
PPAR gamma + 0.7503 75.03%
Honey bee toxicity - 0.7149 71.49%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5551 55.51%
Fish aquatic toxicity + 0.9566 95.66%

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 99.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.65% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.59% 92.62%
CHEMBL2535 P11166 Glucose transporter 95.08% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.72% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.58% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.25% 93.99%
CHEMBL4208 P20618 Proteasome component C5 89.85% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.51% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.51% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.78% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.66% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.42% 85.14%
CHEMBL5028 O14672 ADAM10 85.17% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.13% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.93% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.82% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.65% 95.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.84% 96.39%
CHEMBL217 P14416 Dopamine D2 receptor 81.77% 95.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.33% 89.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.07% 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.
Erythrina arborescens

Cross-Links

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PubChem 101277326
LOTUS LTS0048136
wikiData Q105280257