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16-Butan-2-yl-3-(3-hydroxy-2-methylpropyl)-10,11-dimethyl-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 ca60f7a4-1294-4da1-b7af-030ba3cb1c6e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 16-butan-2-yl-3-(3-hydroxy-2-methylpropyl)-10,11-dimethyl-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/C29H49N5O8/c1-8-18(5)24-27(39)31-23(16(2)3)29(41)33(7)19(6)25(37)30-12-11-22(36)42-21(14-17(4)15-35)28(40)34-13-9-10-20(34)26(38)32-24/h16-21,23-24,35H,8-15H2,1-7H3,(H,30,37)(H,31,39)(H,32,38)
InChI Key ADYKVJBZJFELCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H49N5O8
Molecular Weight 595.70 g/mol
Exact Mass 595.35811354 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 8
H-Bond Donor 4
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-hydroxy-2-methylpropyl)-10,11-dimethyl-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 - 0.5946 59.46%
Caco-2 - 0.8149 81.49%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.6043 60.43%
OATP2B1 inhibitior - 0.5726 57.26%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9186 91.86%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5128 51.28%
P-glycoprotein inhibitior + 0.6467 64.67%
P-glycoprotein substrate + 0.7771 77.71%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate - 0.5906 59.06%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8897 88.97%
CYP2C9 inhibition - 0.8875 88.75%
CYP2C19 inhibition - 0.9005 90.05%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.9474 94.74%
CYP2C8 inhibition - 0.6891 68.91%
CYP inhibitory promiscuity - 0.9919 99.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5760 57.60%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.7941 79.41%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5705 57.05%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7605 76.05%
Acute Oral Toxicity (c) III 0.6157 61.57%
Estrogen receptor binding + 0.7061 70.61%
Androgen receptor binding + 0.6084 60.84%
Thyroid receptor binding + 0.5688 56.88%
Glucocorticoid receptor binding + 0.6174 61.74%
Aromatase binding + 0.6286 62.86%
PPAR gamma + 0.6067 60.67%
Honey bee toxicity - 0.8592 85.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.6584 65.84%

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 98.11% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.72% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.38% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.55% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.61% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.73% 96.31%
CHEMBL217 P14416 Dopamine D2 receptor 91.97% 95.62%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.53% 94.50%
CHEMBL1937 Q92769 Histone deacetylase 2 90.07% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 88.97% 97.05%
CHEMBL4616 Q92847 Ghrelin receptor 88.53% 92.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.05% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.56% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 86.93% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.82% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.22% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.45% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.23% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.68% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.59% 96.47%
CHEMBL3524 P56524 Histone deacetylase 4 84.55% 92.97%
CHEMBL226 P30542 Adenosine A1 receptor 84.54% 95.93%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 84.45% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.18% 95.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.46% 99.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.30% 93.04%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.90% 97.47%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.67% 92.12%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 82.23% 96.69%
CHEMBL2443 P49862 Kallikrein 7 82.19% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.18% 90.24%
CHEMBL1949 P62937 Cyclophilin A 81.44% 98.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.11% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.01% 95.50%
CHEMBL3837 P07711 Cathepsin L 80.92% 96.61%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.78% 91.03%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.62% 99.09%

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 163065625
LOTUS LTS0075969
wikiData Q103816027