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6-[(3-Bromo-4-hydroxyphenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-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 42c9ee7b-5c22-413e-bc4e-cc9a907baa0d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 6-[(3-bromo-4-hydroxyphenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42BrN3O7/c1-15-10-16(2)12-18(4)40-29(39)25(20(6)34)32-27(37)23(14-21-8-9-24(35)22(30)13-21)33(7)28(38)19(5)31-26(36)17(3)11-15/h8-10,13,16-20,23,25,34-35H,11-12,14H2,1-7H3,(H,31,36)(H,32,37)
InChI Key XMMRJOSHYALLJK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42BrN3O7
Molecular Weight 624.60 g/mol
Exact Mass 623.22061 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(3-Bromo-4-hydroxyphenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9214 92.14%
Caco-2 - 0.8169 81.69%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4158 41.58%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8248 82.48%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9068 90.68%
BSEP inhibitior + 0.6905 69.05%
P-glycoprotein inhibitior + 0.6888 68.88%
P-glycoprotein substrate + 0.7610 76.10%
CYP3A4 substrate + 0.6685 66.85%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8222 82.22%
CYP3A4 inhibition + 0.5474 54.74%
CYP2C9 inhibition - 0.8059 80.59%
CYP2C19 inhibition - 0.7445 74.45%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition - 0.8167 81.67%
CYP2C8 inhibition + 0.5415 54.15%
CYP inhibitory promiscuity - 0.9086 90.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7480 74.80%
Carcinogenicity (trinary) Non-required 0.5210 52.10%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9421 94.21%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4081 40.81%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6212 62.12%
skin sensitisation - 0.8433 84.33%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9375 93.75%
Acute Oral Toxicity (c) III 0.6038 60.38%
Estrogen receptor binding + 0.7248 72.48%
Androgen receptor binding + 0.7109 71.09%
Thyroid receptor binding + 0.5691 56.91%
Glucocorticoid receptor binding + 0.7437 74.37%
Aromatase binding + 0.5599 55.99%
PPAR gamma + 0.7184 71.84%
Honey bee toxicity - 0.7957 79.57%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9781 97.81%

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
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.76% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.35% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.97% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.25% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.44% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.66% 89.00%
CHEMBL4208 P20618 Proteasome component C5 91.32% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.62% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.00% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.71% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.95% 90.71%
CHEMBL4072 P07858 Cathepsin B 87.91% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.62% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.36% 94.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.48% 90.93%
CHEMBL1949 P62937 Cyclophilin A 86.37% 98.57%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.08% 96.37%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.57% 86.92%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 83.84% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.31% 86.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.20% 95.34%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.04% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.38% 99.17%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.36% 93.65%
CHEMBL2535 P11166 Glucose transporter 81.10% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.17% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.02% 95.50%

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 72987461
LOTUS LTS0082714
wikiData Q105331230