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18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione

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 1edf9ae3-5df7-4459-9e6d-75afc93040bd
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H38N2O2/c1-20-10-5-8-15-29(35)32-25(12-9-11-21(2)16-20)17-22(3)23(4)30(32)28(34-31(32)36)18-24-19-33-27-14-7-6-13-26(24)27/h6-9,12-17,19,21,23,25,28,30,33H,5,10-11,18H2,1-4H3,(H,34,36)
InChI Key PAFRQNXHHHYHMF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38N2O2
Molecular Weight 482.70 g/mol
Exact Mass 482.293328459 g/mol
Topological Polar Surface Area (TPSA) 62.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.47
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6882 68.82%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6008 60.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8808 88.08%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8803 88.03%
P-glycoprotein substrate + 0.6524 65.24%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition + 0.7513 75.13%
CYP2C9 inhibition + 0.6141 61.41%
CYP2C19 inhibition + 0.6513 65.13%
CYP2D6 inhibition - 0.7718 77.18%
CYP1A2 inhibition + 0.5838 58.38%
CYP2C8 inhibition + 0.5916 59.16%
CYP inhibitory promiscuity + 0.9172 91.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4618 46.18%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9719 97.19%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8525 85.25%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.8489 84.89%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7384 73.84%
Acute Oral Toxicity (c) III 0.4220 42.20%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding + 0.6432 64.32%
Thyroid receptor binding + 0.6569 65.69%
Glucocorticoid receptor binding + 0.8246 82.46%
Aromatase binding + 0.6333 63.33%
PPAR gamma + 0.7834 78.34%
Honey bee toxicity - 0.6917 69.17%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9457 94.57%

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 99.45% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.94% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.28% 93.99%
CHEMBL2581 P07339 Cathepsin D 96.04% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.64% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.66% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.34% 97.79%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.17% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.12% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 89.75% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.54% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.41% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.70% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.33% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.03% 92.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.87% 90.71%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.62% 96.39%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.86% 96.25%
CHEMBL1914 P06276 Butyrylcholinesterase 82.41% 95.00%
CHEMBL4208 P20618 Proteasome component C5 82.16% 90.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.04% 92.12%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.70% 89.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.32% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.59% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.53% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.51% 86.33%

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 72778095
LOTUS LTS0067973
wikiData Q105204503