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16-Butan-2-yl-3-(3-chloro-2-hydroxypropyl)-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

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 9eb40956-0111-4d3b-a44d-9c85830aff69
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 16-butan-2-yl-3-(3-chloro-2-hydroxypropyl)-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50ClN5O8/c1-9-17(4)23-29(42)35(8)24(16(2)3)30(43)34(7)19(6)26(39)32-12-10-22(38)44-21(14-20(37)15-31)28(41)36-13-11-18(5)25(36)27(40)33-23/h16-21,23-25,37H,9-15H2,1-8H3,(H,32,39)(H,33,40)
InChI Key QWYNOTGFLNERCP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50ClN5O8
Molecular Weight 644.20 g/mol
Exact Mass 643.3347913 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.51
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Butan-2-yl-3-(3-chloro-2-hydroxypropyl)-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7929 79.29%
Caco-2 - 0.8197 81.97%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6575 65.75%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9089 90.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5152 51.52%
P-glycoprotein inhibitior + 0.6534 65.34%
P-glycoprotein substrate + 0.7965 79.65%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 0.8070 80.70%
CYP2D6 substrate - 0.8345 83.45%
CYP3A4 inhibition - 0.8577 85.77%
CYP2C9 inhibition - 0.8560 85.60%
CYP2C19 inhibition - 0.8439 84.39%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.9179 91.79%
CYP2C8 inhibition - 0.5701 57.01%
CYP inhibitory promiscuity - 0.9842 98.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5263 52.63%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9264 92.64%
Skin irritation - 0.7777 77.77%
Skin corrosion - 0.9088 90.88%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6844 68.44%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6474 64.74%
Acute Oral Toxicity (c) III 0.6248 62.48%
Estrogen receptor binding + 0.7216 72.16%
Androgen receptor binding + 0.6317 63.17%
Thyroid receptor binding + 0.5761 57.61%
Glucocorticoid receptor binding + 0.6612 66.12%
Aromatase binding + 0.6685 66.85%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.7713 77.13%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.6521 65.21%

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 98.65% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.98% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 93.71% 98.59%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 92.99% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.35% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.98% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.96% 96.31%
CHEMBL3837 P07711 Cathepsin L 89.90% 96.61%
CHEMBL4072 P07858 Cathepsin B 88.49% 93.67%
CHEMBL4616 Q92847 Ghrelin receptor 87.92% 92.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.26% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.01% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.97% 95.56%
CHEMBL228 P31645 Serotonin transporter 85.78% 95.51%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.85% 96.47%
CHEMBL1949 P62937 Cyclophilin A 83.45% 98.57%
CHEMBL1937 Q92769 Histone deacetylase 2 83.41% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.04% 96.77%
CHEMBL4208 P20618 Proteasome component C5 82.83% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.24% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.97% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 81.90% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.23% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.04% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.58% 94.45%

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 73240354
LOTUS LTS0003518
wikiData Q104196297