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(3S,6R,9R,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-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 94ad42c0-6bef-4846-8e8b-749514fe0604
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9R,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
SMILES (Canonical) CC1CC(OC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)CO)C)CC2=CC(=C(C=C2)O)Br)C)C
SMILES (Isomeric) C[C@@H]\1C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H](NC(=O)[C@H](C/C(=C1)/C)C)CO)C)CC2=CC(=C(C=C2)O)Br)C)C
InChI InChI=1S/C28H40BrN3O7/c1-15-9-16(2)11-18(4)39-28(38)19(5)30-26(36)23(13-20-7-8-24(34)21(29)12-20)32(6)27(37)22(14-33)31-25(35)17(3)10-15/h7-9,12,16-19,22-23,33-34H,10-11,13-14H2,1-6H3,(H,30,36)(H,31,35)/b15-9+/t16-,17-,18-,19-,22+,23+/m0/s1
InChI Key IBXAOZFZYJSXBP-ZIUWTWLASA-N
Popularity 1 reference 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,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-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 + 0.9491 94.91%
Caco-2 - 0.8078 80.78%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4541 45.41%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8157 81.57%
P-glycoprotein inhibitior + 0.6711 67.11%
P-glycoprotein substrate + 0.7374 73.74%
CYP3A4 substrate + 0.6732 67.32%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition - 0.6031 60.31%
CYP2C9 inhibition - 0.8336 83.36%
CYP2C19 inhibition - 0.8043 80.43%
CYP2D6 inhibition - 0.8966 89.66%
CYP1A2 inhibition - 0.8106 81.06%
CYP2C8 inhibition + 0.5905 59.05%
CYP inhibitory promiscuity - 0.9637 96.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6932 69.32%
Carcinogenicity (trinary) Non-required 0.5123 51.23%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9452 94.52%
Skin irritation - 0.7755 77.55%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4044 40.44%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8410 84.10%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8313 83.13%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.7056 70.56%
Androgen receptor binding + 0.7263 72.63%
Thyroid receptor binding + 0.5426 54.26%
Glucocorticoid receptor binding + 0.7231 72.31%
Aromatase binding + 0.5285 52.85%
PPAR gamma + 0.7154 71.54%
Honey bee toxicity - 0.8236 82.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9419 94.19%

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 98.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.85% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.63% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.95% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.36% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.56% 93.40%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.03% 93.65%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.31% 96.37%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 84.19% 91.49%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.09% 90.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.70% 93.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.15% 99.15%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.75% 82.38%
CHEMBL4208 P20618 Proteasome component C5 82.51% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.40% 86.92%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.69% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.65% 90.71%
CHEMBL325 Q13547 Histone deacetylase 1 80.00% 95.92%

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 162848044
LOTUS LTS0015762
wikiData Q105110808