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7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-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 5ed27826-bc63-4f65-9419-f0d7cf476694
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,20-23,28-29,39,42-43H,14-15,17-18H2,1-6H3,(H,38,45)(H,40,46)
InChI Key JQNJHYUNCXNUET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45BrN4O7
Molecular Weight 725.70 g/mol
Exact Mass 724.24716 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9633 96.33%
Caco-2 - 0.8421 84.21%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3673 36.73%
OATP2B1 inhibitior + 0.7116 71.16%
OATP1B1 inhibitior + 0.7496 74.96%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.7635 76.35%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9934 99.34%
P-glycoprotein inhibitior + 0.7979 79.79%
P-glycoprotein substrate + 0.6784 67.84%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.6632 66.32%
CYP2C9 inhibition - 0.7110 71.10%
CYP2C19 inhibition - 0.6597 65.97%
CYP2D6 inhibition - 0.8752 87.52%
CYP1A2 inhibition - 0.7752 77.52%
CYP2C8 inhibition + 0.7448 74.48%
CYP inhibitory promiscuity - 0.5968 59.68%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8110 81.10%
Carcinogenicity (trinary) Danger 0.4323 43.23%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7700 77.00%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis + 0.5972 59.72%
Human Ether-a-go-go-Related Gene inhibition + 0.6681 66.81%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5271 52.71%
skin sensitisation - 0.8548 85.48%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9066 90.66%
Acute Oral Toxicity (c) III 0.5758 57.58%
Estrogen receptor binding + 0.8263 82.63%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding + 0.6477 64.77%
Glucocorticoid receptor binding + 0.8028 80.28%
Aromatase binding + 0.6250 62.50%
PPAR gamma + 0.7734 77.34%
Honey bee toxicity - 0.7269 72.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9922 99.22%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.77% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.06% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.30% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.69% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.78% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.22% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.36% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.06% 94.45%
CHEMBL2535 P11166 Glucose transporter 88.19% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.62% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.16% 99.15%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.55% 80.78%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.53% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.60% 90.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.77% 95.62%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.26% 94.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.62% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.57% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.48% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.31% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 80.88% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.51% 96.61%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.47% 82.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.27% 96.39%
CHEMBL325 Q13547 Histone deacetylase 1 80.22% 95.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 75966572
LOTUS LTS0135605
wikiData Q105133552