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(3S,6R,9R,12R,14E,16S,18R)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-(hydroxymethyl)-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 205019cb-8123-483d-bf76-91e9aa2658d8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9R,12R,14E,16S,18R)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-(hydroxymethyl)-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/C28H40BrN3O7/c1-15-9-16(2)11-18(4)39-28(38)22(14-33)31-26(36)23(13-20-7-8-24(34)21(29)12-20)32(6)27(37)19(5)30-25(35)17(3)10-15/h7-9,12,16-19,22-23,33-34H,10-11,13-14H2,1-6H3,(H,30,35)(H,31,36)/b15-9+/t16-,17-,18-,19-,22+,23-/m1/s1
InChI Key JCWSPCKFOMCRIN-ISEBTJQHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40BrN3O7
Molecular Weight 610.50 g/mol
Exact Mass 609.20496 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 2.45
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 (3S,6R,9R,12R,14E,16S,18R)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-(hydroxymethyl)-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 + 0.9530 95.30%
Caco-2 - 0.8137 81.37%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3810 38.10%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8120 81.20%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7761 77.61%
P-glycoprotein inhibitior + 0.6769 67.69%
P-glycoprotein substrate + 0.7373 73.73%
CYP3A4 substrate + 0.6719 67.19%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition + 0.5064 50.64%
CYP2C9 inhibition - 0.8154 81.54%
CYP2C19 inhibition - 0.7862 78.62%
CYP2D6 inhibition - 0.8900 89.00%
CYP1A2 inhibition - 0.8032 80.32%
CYP2C8 inhibition + 0.5475 54.75%
CYP inhibitory promiscuity - 0.9603 96.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7045 70.45%
Carcinogenicity (trinary) Non-required 0.5275 52.75%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9500 95.00%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6523 65.23%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6151 61.51%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8466 84.66%
Acute Oral Toxicity (c) III 0.6009 60.09%
Estrogen receptor binding + 0.7155 71.55%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding + 0.5657 56.57%
Glucocorticoid receptor binding + 0.7260 72.60%
Aromatase binding + 0.5608 56.08%
PPAR gamma + 0.7332 73.32%
Honey bee toxicity - 0.8128 81.28%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9465 94.65%

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 98.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.02% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.67% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.16% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.00% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.78% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.57% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.68% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.31% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.68% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.61% 85.14%
CHEMBL4072 P07858 Cathepsin B 87.51% 93.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.00% 93.40%
CHEMBL4208 P20618 Proteasome component C5 85.24% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.10% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.22% 86.92%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.08% 90.93%
CHEMBL1951 P21397 Monoamine oxidase A 84.04% 91.49%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.54% 93.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.85% 96.37%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.00% 93.65%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.41% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.24% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.77% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.53% 95.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.48% 82.38%

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 162873299
LOTUS LTS0178769
wikiData Q105125219