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(1R,3E,7E,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,6,21-tetrone

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 4144057a-b09e-416d-8789-037e356efbc0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (1R,3E,7E,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,6,21-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H38N2O5/c1-6-23-28-29(20(4)22-17-35-25-13-8-7-11-21(22)25)36-32(40)34(28)24(31-33(23,5)41-31)12-9-10-18(2)16-19(3)30(39)26(37)14-15-27(34)38/h7-9,11-18,20,23-24,28-29,31,35H,6,10H2,1-5H3,(H,36,40)/b12-9+,15-14+,19-16+/t18-,20+,23-,24-,28-,29-,31-,33+,34+/m0/s1
InChI Key YSZYUDIGZCUITO-FHUIUWGPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38N2O5
Molecular Weight 554.70 g/mol
Exact Mass 554.27807232 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3E,7E,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-19-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,6,21-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.8082 80.82%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Plasma membrane 0.5478 54.78%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8806 88.06%
P-glycoprotein substrate + 0.7715 77.15%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8793 87.93%
CYP3A4 inhibition + 0.6281 62.81%
CYP2C9 inhibition - 0.5240 52.40%
CYP2C19 inhibition - 0.5922 59.22%
CYP2D6 inhibition - 0.8360 83.60%
CYP1A2 inhibition - 0.5487 54.87%
CYP2C8 inhibition + 0.7049 70.49%
CYP inhibitory promiscuity + 0.8712 87.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4320 43.20%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9445 94.45%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8826 88.26%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.8296 82.96%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6950 69.50%
Acute Oral Toxicity (c) II 0.4481 44.81%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.6891 68.91%
Thyroid receptor binding + 0.6750 67.50%
Glucocorticoid receptor binding + 0.8050 80.50%
Aromatase binding + 0.5872 58.72%
PPAR gamma + 0.7693 76.93%
Honey bee toxicity - 0.5826 58.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5153 51.53%
Fish aquatic toxicity + 0.9848 98.48%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.06% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.64% 88.56%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 95.16% 98.59%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.98% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.95% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 93.23% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.39% 90.08%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.80% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.19% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.12% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.63% 93.99%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.45% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.34% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.33% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.69% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.02% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.17% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.01% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.27% 97.79%
CHEMBL3837 P07711 Cathepsin L 83.14% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.84% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 82.34% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.72% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.12% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.31% 92.62%

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 163190478
LOTUS LTS0028107
wikiData Q105361219