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4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.01,10.02,7.016,19]nonadeca-2,12-diene-5,18-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 705dbd57-6be1-42b8-a37d-c68fc6846e65
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name 4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.01,10.02,7.016,19]nonadeca-2,12-diene-5,18-dione
SMILES (Canonical) CC1(CC2C(=NC(C(=O)O2)CC3=CNC4=CC=CC=C43)C56C1CC=C7C5C(OC7)OC6=O)C
SMILES (Isomeric) CC1(CC2C(=NC(C(=O)O2)CC3=CNC4=CC=CC=C43)C56C1CC=C7C5C(OC7)OC6=O)C
InChI InChI=1S/C26H26N2O5/c1-25(2)10-18-21(26-19(25)8-7-13-12-31-23(20(13)26)33-24(26)30)28-17(22(29)32-18)9-14-11-27-16-6-4-3-5-15(14)16/h3-7,11,17-20,23,27H,8-10,12H2,1-2H3
InChI Key KJGOXXYRSAWVEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H26N2O5
Molecular Weight 446.50 g/mol
Exact Mass 446.18417193 g/mol
Topological Polar Surface Area (TPSA) 90.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.01,10.02,7.016,19]nonadeca-2,12-diene-5,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.6796 67.96%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7065 70.65%
OATP2B1 inhibitior - 0.8530 85.30%
OATP1B1 inhibitior + 0.8947 89.47%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.7033 70.33%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9397 93.97%
P-glycoprotein inhibitior + 0.8663 86.63%
P-glycoprotein substrate + 0.5969 59.69%
CYP3A4 substrate + 0.7185 71.85%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8399 83.99%
CYP3A4 inhibition - 0.6417 64.17%
CYP2C9 inhibition - 0.7044 70.44%
CYP2C19 inhibition - 0.6767 67.67%
CYP2D6 inhibition - 0.8594 85.94%
CYP1A2 inhibition - 0.5961 59.61%
CYP2C8 inhibition + 0.6239 62.39%
CYP inhibitory promiscuity + 0.6479 64.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5398 53.98%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9450 94.50%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6917 69.17%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8038 80.38%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6280 62.80%
Acute Oral Toxicity (c) III 0.5641 56.41%
Estrogen receptor binding + 0.8188 81.88%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.6846 68.46%
Glucocorticoid receptor binding + 0.7674 76.74%
Aromatase binding + 0.5811 58.11%
PPAR gamma + 0.6685 66.85%
Honey bee toxicity - 0.7361 73.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9872 98.72%

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 98.21% 91.11%
CHEMBL240 Q12809 HERG 96.77% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.04% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.93% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.86% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 95.80% 83.82%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.23% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 92.74% 98.59%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 92.53% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.35% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.09% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.69% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.68% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.67% 94.00%
CHEMBL2581 P07339 Cathepsin D 89.31% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.18% 90.08%
CHEMBL3524 P56524 Histone deacetylase 4 88.47% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.60% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.97% 93.40%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.82% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.36% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.00% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 84.11% 94.73%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.61% 95.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.10% 96.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.64% 96.39%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.03% 89.44%

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 163049797
LOTUS LTS0076540
wikiData Q104170328