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(1S,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-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 6f592b71-2e24-4bda-834b-c31bb0f05be5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (1S,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27,29,33H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7+,18-14+/t17-,19-,22-,24-,27-,29-,31+,32-/m0/s1
InChI Key RIZAHVBYKWUPHQ-DOYUXEFMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N2O5
Molecular Weight 528.60 g/mol
Exact Mass 528.26242225 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.26
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 (1S,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-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 + 0.9819 98.19%
Caco-2 - 0.7792 77.92%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4980 49.80%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.8611 86.11%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9961 99.61%
P-glycoprotein inhibitior + 0.8687 86.87%
P-glycoprotein substrate + 0.6500 65.00%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition + 0.6663 66.63%
CYP2C9 inhibition - 0.6806 68.06%
CYP2C19 inhibition - 0.6237 62.37%
CYP2D6 inhibition - 0.8805 88.05%
CYP1A2 inhibition - 0.7153 71.53%
CYP2C8 inhibition + 0.6639 66.39%
CYP inhibitory promiscuity + 0.7746 77.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4161 41.61%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9679 96.79%
Skin irritation - 0.7626 76.26%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8884 88.84%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5392 53.92%
skin sensitisation - 0.8405 84.05%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4844 48.44%
Acute Oral Toxicity (c) II 0.4935 49.35%
Estrogen receptor binding + 0.8009 80.09%
Androgen receptor binding + 0.6465 64.65%
Thyroid receptor binding + 0.6712 67.12%
Glucocorticoid receptor binding + 0.8193 81.93%
Aromatase binding + 0.6043 60.43%
PPAR gamma + 0.7364 73.64%
Honey bee toxicity - 0.6438 64.38%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5482 54.82%
Fish aquatic toxicity + 0.8632 86.32%

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 99.12% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.57% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 96.20% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.64% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.35% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.96% 99.23%
CHEMBL2581 P07339 Cathepsin D 94.15% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.77% 94.00%
CHEMBL230 P35354 Cyclooxygenase-2 93.46% 89.63%
CHEMBL1914 P06276 Butyrylcholinesterase 92.98% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.01% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.83% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.97% 96.39%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.11% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.26% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.77% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 86.59% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 85.69% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.59% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.34% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 84.56% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.18% 100.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.16% 96.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.67% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.65% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.49% 93.03%
CHEMBL4530 P00488 Coagulation factor XIII 80.20% 96.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.00% 91.38%

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 162882854
LOTUS LTS0164864
wikiData Q105237299