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3,16-Dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-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 60234c4a-b56c-4f8b-9eb9-940195e8743b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H57N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h8,10-11,13-16,18-21,28,31-34,36H,1,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)
InChI Key DYRQQWGTDVBUND-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H57N5O7
Molecular Weight 743.90 g/mol
Exact Mass 743.42579917 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,16-Dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7401 74.01%
Caco-2 - 0.8259 82.59%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4836 48.36%
OATP2B1 inhibitior + 0.5683 56.83%
OATP1B1 inhibitior + 0.8246 82.46%
OATP1B3 inhibitior + 0.9177 91.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9901 99.01%
P-glycoprotein inhibitior + 0.8115 81.15%
P-glycoprotein substrate + 0.8225 82.25%
CYP3A4 substrate + 0.7063 70.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8340 83.40%
CYP3A4 inhibition - 0.5354 53.54%
CYP2C9 inhibition - 0.8214 82.14%
CYP2C19 inhibition - 0.7039 70.39%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition - 0.8840 88.40%
CYP2C8 inhibition + 0.6914 69.14%
CYP inhibitory promiscuity - 0.8945 89.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5517 55.17%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9274 92.74%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7723 77.23%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7560 75.60%
Acute Oral Toxicity (c) III 0.6602 66.02%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.6348 63.48%
Thyroid receptor binding + 0.6398 63.98%
Glucocorticoid receptor binding + 0.7590 75.90%
Aromatase binding + 0.5488 54.88%
PPAR gamma + 0.8079 80.79%
Honey bee toxicity - 0.7405 74.05%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9759 97.59%

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 99.71% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 97.29% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.86% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.19% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.67% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.01% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.87% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.73% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.65% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.29% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.16% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.87% 82.38%
CHEMBL3202 P48147 Prolyl endopeptidase 91.76% 90.65%
CHEMBL3524 P56524 Histone deacetylase 4 90.19% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.00% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.01% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.90% 99.18%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.89% 94.66%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.85% 89.00%
CHEMBL4208 P20618 Proteasome component C5 80.48% 90.00%

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 75972068
LOTUS LTS0103162
wikiData Q103818804