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16-ethyl-6,14-dihydroxy-18-[1-(1H-indol-3-yl)ethyl]-7,9-dimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-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 25b2aff2-3d66-4a24-9812-5e7f179c985f
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 16-ethyl-6,14-dihydroxy-18-[1-(1H-indol-3-yl)ethyl]-7,9-dimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
SMILES (Canonical) CCC1C2C(NC(=O)C23C(C=CCC(C=C(C(C(=O)C=CC3=O)O)C)C)C(C1=C)O)C(C)C4=CNC5=CC=CC=C54
SMILES (Isomeric) CCC1C2C(NC(=O)C23C(C=CCC(C=C(C(C(=O)C=CC3=O)O)C)C)C(C1=C)O)C(C)C4=CNC5=CC=CC=C54
InChI InChI=1S/C34H40N2O5/c1-6-22-21(5)32(40)25-12-9-10-18(2)16-19(3)31(39)27(37)14-15-28(38)34(25)29(22)30(36-33(34)41)20(4)24-17-35-26-13-8-7-11-23(24)26/h7-9,11-18,20,22,25,29-32,35,39-40H,5-6,10H2,1-4H3,(H,36,41)
InChI Key PTACSLBMGBVOKZ-UHFFFAOYSA-N
Popularity 0 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) 120.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-ethyl-6,14-dihydroxy-18-[1-(1H-indol-3-yl)ethyl]-7,9-dimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9717 97.17%
Caco-2 - 0.8394 83.94%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Plasma membrane 0.7797 77.97%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9841 98.41%
P-glycoprotein inhibitior + 0.6540 65.40%
P-glycoprotein substrate + 0.7474 74.74%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8463 84.63%
CYP3A4 inhibition - 0.6114 61.14%
CYP2C9 inhibition - 0.5087 50.87%
CYP2C19 inhibition - 0.6486 64.86%
CYP2D6 inhibition - 0.8203 82.03%
CYP1A2 inhibition - 0.6204 62.04%
CYP2C8 inhibition + 0.7171 71.71%
CYP inhibitory promiscuity + 0.7838 78.38%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.3984 39.84%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.7772 77.72%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.5844 58.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7077 70.77%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6259 62.59%
skin sensitisation - 0.8469 84.69%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7356 73.56%
Acute Oral Toxicity (c) II 0.3622 36.22%
Estrogen receptor binding + 0.7645 76.45%
Androgen receptor binding + 0.6688 66.88%
Thyroid receptor binding + 0.6297 62.97%
Glucocorticoid receptor binding + 0.7808 78.08%
Aromatase binding + 0.5556 55.56%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.6598 65.98%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9771 97.71%

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
CHEMBL2581 P07339 Cathepsin D 98.07% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.59% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.17% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.48% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.39% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.36% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 92.21% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.23% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.17% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.38% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.41% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.27% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.77% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.72% 92.62%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.66% 96.47%
CHEMBL4208 P20618 Proteasome component C5 84.02% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.98% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 82.90% 97.79%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.46% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.92% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.93% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.69% 86.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.43% 83.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.01% 100.00%

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 162869429
LOTUS LTS0123566
wikiData Q105214521