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18-(1H-indol-3-ylmethyl)-8,15,16-trimethyl-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-ene-2,6,20-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 6798212d-c86e-4876-a4db-298bf94ecd7c
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 18-(1H-indol-3-ylmethyl)-8,15,16-trimethyl-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-ene-2,6,20-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H32N2O5/c1-14-7-6-9-18-26-28(3,36-26)15(2)22-20(12-16-13-30-19-10-5-4-8-17(16)19)31-27(34)29(18,22)25(33)24-23(35-24)21(32)11-14/h4-6,8-10,13-15,18,20,22-24,26,30H,7,11-12H2,1-3H3,(H,31,34)
InChI Key ZZBBNMBXFLZWMG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32N2O5
Molecular Weight 488.60 g/mol
Exact Mass 488.23112213 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 5
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)-8,15,16-trimethyl-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-ene-2,6,20-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9795 97.95%
Caco-2 - 0.7485 74.85%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4014 40.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8422 84.22%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9576 95.76%
P-glycoprotein inhibitior + 0.7709 77.09%
P-glycoprotein substrate + 0.7092 70.92%
CYP3A4 substrate + 0.7002 70.02%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8382 83.82%
CYP3A4 inhibition + 0.6098 60.98%
CYP2C9 inhibition - 0.7465 74.65%
CYP2C19 inhibition - 0.7117 71.17%
CYP2D6 inhibition - 0.8890 88.90%
CYP1A2 inhibition - 0.8064 80.64%
CYP2C8 inhibition + 0.5823 58.23%
CYP inhibitory promiscuity + 0.7459 74.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4111 41.11%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9766 97.66%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7498 74.98%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5409 54.09%
skin sensitisation - 0.8486 84.86%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7339 73.39%
Acute Oral Toxicity (c) II 0.4865 48.65%
Estrogen receptor binding + 0.7151 71.51%
Androgen receptor binding + 0.6679 66.79%
Thyroid receptor binding + 0.6338 63.38%
Glucocorticoid receptor binding + 0.7959 79.59%
Aromatase binding + 0.6199 61.99%
PPAR gamma + 0.7402 74.02%
Honey bee toxicity - 0.6526 65.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5053 50.53%
Fish aquatic toxicity + 0.8593 85.93%

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 99.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.56% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.39% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.19% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.53% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.30% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 93.23% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.63% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 91.55% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 91.23% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.96% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.75% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.32% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.30% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.11% 91.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.42% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 86.86% 83.82%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.77% 95.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.54% 97.64%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.63% 94.80%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.96% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.95% 92.62%
CHEMBL325 Q13547 Histone deacetylase 1 82.62% 95.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.84% 92.12%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.83% 96.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.99% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.76% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.69% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.42% 96.90%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.12% 96.39%

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 73807414
LOTUS LTS0229522
wikiData Q104202952