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(3S,6R,9R,12S,14E,16R,18R)-6-[(3-chloro-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 ea88a054-9b2b-4f75-8912-7640fde04f51
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9R,12S,14E,16R,18R)-6-[(3-chloro-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/C28H40ClN3O7/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+/m0/s1
InChI Key WOLOUMXCNQBHJC-JPNOZMDXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40ClN3O7
Molecular Weight 566.10 g/mol
Exact Mass 565.2554783 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.34
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,18R)-6-[(3-chloro-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 + 0.9626 96.26%
Caco-2 - 0.8068 80.68%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4414 44.14%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.7965 79.65%
OATP1B3 inhibitior + 0.9176 91.76%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8308 83.08%
P-glycoprotein inhibitior + 0.6757 67.57%
P-glycoprotein substrate + 0.6997 69.97%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8466 84.66%
CYP3A4 inhibition - 0.5648 56.48%
CYP2C9 inhibition - 0.8351 83.51%
CYP2C19 inhibition - 0.7751 77.51%
CYP2D6 inhibition - 0.8886 88.86%
CYP1A2 inhibition - 0.8127 81.27%
CYP2C8 inhibition + 0.5703 57.03%
CYP inhibitory promiscuity - 0.9699 96.99%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6613 66.13%
Carcinogenicity (trinary) Non-required 0.5326 53.26%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9582 95.82%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6818 68.18%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6026 60.26%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6209 62.09%
Acute Oral Toxicity (c) III 0.6064 60.64%
Estrogen receptor binding + 0.6887 68.87%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.5886 58.86%
Glucocorticoid receptor binding + 0.7568 75.68%
Aromatase binding + 0.5235 52.35%
PPAR gamma + 0.7225 72.25%
Honey bee toxicity - 0.8139 81.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9414 94.14%

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 98.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.90% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.53% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.33% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.50% 86.33%
CHEMBL4208 P20618 Proteasome component C5 90.37% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.18% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.04% 94.00%
CHEMBL4072 P07858 Cathepsin B 89.65% 93.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.31% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.24% 86.92%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.52% 93.40%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.65% 90.24%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.61% 92.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.25% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.82% 96.61%
CHEMBL217 P14416 Dopamine D2 receptor 84.69% 95.62%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 83.20% 96.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.50% 95.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.40% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.15% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.51% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.25% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.19% 96.37%

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 162883950
LOTUS LTS0160489
wikiData Q105309576