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(3S,10S,13S,16S,19S,20S)-10,16-dibenzyl-3-[(2R)-butan-2-yl]-11,14,20-trimethyl-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 fa84816c-174b-4dc9-a611-db083e1c889f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,10S,13S,16S,19S,20S)-10,16-dibenzyl-3-[(2R)-butan-2-yl]-11,14,20-trimethyl-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/C40H55N5O7/c1-8-26(4)35-40(51)45-22-20-27(5)34(45)37(48)42-30(23-28-15-11-9-12-16-28)38(49)44(7)33(25(2)3)39(50)43(6)31(24-29-17-13-10-14-18-29)36(47)41-21-19-32(46)52-35/h9-18,25-27,30-31,33-35H,8,19-24H2,1-7H3,(H,41,47)(H,42,48)/t26-,27+,30+,31+,33+,34+,35+/m1/s1
InChI Key TUVXDKZMIOFAIS-LUDOMLSISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H55N5O7
Molecular Weight 717.90 g/mol
Exact Mass 717.41014911 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,10S,13S,16S,19S,20S)-10,16-dibenzyl-3-[(2R)-butan-2-yl]-11,14,20-trimethyl-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 + 0.8035 80.35%
Caco-2 - 0.7999 79.99%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.6968 69.68%
OATP2B1 inhibitior + 0.5766 57.66%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9241 92.41%
P-glycoprotein inhibitior + 0.8396 83.96%
P-glycoprotein substrate + 0.8356 83.56%
CYP3A4 substrate + 0.6851 68.51%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.6719 67.19%
CYP2C9 inhibition - 0.6517 65.17%
CYP2C19 inhibition - 0.6128 61.28%
CYP2D6 inhibition - 0.8746 87.46%
CYP1A2 inhibition - 0.9386 93.86%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8688 86.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6016 60.16%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.7992 79.92%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7744 77.44%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8632 86.32%
Acute Oral Toxicity (c) III 0.6360 63.60%
Estrogen receptor binding + 0.7707 77.07%
Androgen receptor binding + 0.6657 66.57%
Thyroid receptor binding + 0.5915 59.15%
Glucocorticoid receptor binding + 0.7305 73.05%
Aromatase binding + 0.5745 57.45%
PPAR gamma + 0.7963 79.63%
Honey bee toxicity - 0.7732 77.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8693 86.93%

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 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.78% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 89.37% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.32% 97.64%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 88.11% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.74% 93.00%
CHEMBL4072 P07858 Cathepsin B 87.02% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.78% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 86.40% 95.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.86% 96.31%
CHEMBL4616 Q92847 Ghrelin receptor 85.23% 92.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 84.10% 97.50%
CHEMBL1949 P62937 Cyclophilin A 82.74% 98.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.31% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.05% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.96% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.46% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.97% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.92% 99.23%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.90% 96.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.81% 92.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.62% 90.71%

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 162921767
LOTUS LTS0216145
wikiData Q105265076