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(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-6-hydroxy-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-2,5,21-trione

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 27a3daa2-e44e-4355-b963-ff87b00611b5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-6-hydroxy-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-2,5,21-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H40N2O5/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/h7-9,11-18,20,23-24,28-31,35,39H,6,10H2,1-5H3,(H,36,40)/b12-9+,15-14+,19-16+/t18-,20+,23-,24-,28-,29-,30+,31-,33+,34+/m0/s1
InChI Key RSYKJHLWNMXRKZ-YATMPGMUSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40N2O5
Molecular Weight 556.70 g/mol
Exact Mass 556.29372238 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-6-hydroxy-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-2,5,21-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9751 97.51%
Caco-2 - 0.8183 81.83%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Plasma membrane 0.6628 66.28%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8299 82.99%
P-glycoprotein substrate + 0.7778 77.78%
CYP3A4 substrate + 0.7230 72.30%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8500 85.00%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.5755 57.55%
CYP2C19 inhibition - 0.6525 65.25%
CYP2D6 inhibition - 0.8475 84.75%
CYP1A2 inhibition - 0.6028 60.28%
CYP2C8 inhibition + 0.7374 73.74%
CYP inhibitory promiscuity + 0.7562 75.62%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4303 43.03%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9437 94.37%
Skin irritation - 0.7527 75.27%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6344 63.44%
Human Ether-a-go-go-Related Gene inhibition + 0.8173 81.73%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7709 77.09%
Acute Oral Toxicity (c) II 0.4802 48.02%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.6944 69.44%
Thyroid receptor binding + 0.6759 67.59%
Glucocorticoid receptor binding + 0.7864 78.64%
Aromatase binding + 0.6367 63.67%
PPAR gamma + 0.7390 73.90%
Honey bee toxicity - 0.6188 61.88%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5653 56.53%
Fish aquatic toxicity + 0.9793 97.93%

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 98.91% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.97% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.49% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.19% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.41% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 91.32% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.85% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.63% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.37% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.01% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 88.58% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.24% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.83% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.17% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 86.69% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.58% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.44% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.71% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.42% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.05% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.52% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.52% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.89% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.50% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.75% 96.90%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.42% 83.10%

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 14208872
LOTUS LTS0114352
wikiData Q105244962