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3-Benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-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 f18da4dc-2e07-4f7d-9c3c-6643b3a54064
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1C)C)CC3=CC=CC=C3)C)C)CC4=CC=C(C=C4)OCC=C(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N1C)C)CC3=CC=CC=C3)C)C)CC4=CC=C(C=C4)OCC=C(C)C
InChI InChI=1S/C42H57N5O8/c1-9-27(4)36-38(49)44-33(24-31-17-19-32(20-18-31)54-23-21-26(2)3)40(51)45(7)29(6)42(53)55-35(25-30-14-11-10-12-15-30)41(52)47-22-13-16-34(47)37(48)43-28(5)39(50)46(36)8/h10-12,14-15,17-21,27-29,33-36H,9,13,16,22-25H2,1-8H3,(H,43,48)(H,44,49)
InChI Key QETFLADPCPUPIM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H57N5O8
Molecular Weight 759.90 g/mol
Exact Mass 759.42071379 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 8
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-Benzyl-12-butan-2-yl-6,7,13,15-tetramethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9519 95.19%
Caco-2 - 0.8234 82.34%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4441 44.41%
OATP2B1 inhibitior + 0.5813 58.13%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9898 98.98%
P-glycoprotein inhibitior + 0.8279 82.79%
P-glycoprotein substrate + 0.8081 80.81%
CYP3A4 substrate + 0.7121 71.21%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.7915 79.15%
CYP3A4 inhibition + 0.7938 79.38%
CYP2C9 inhibition - 0.7099 70.99%
CYP2C19 inhibition - 0.6514 65.14%
CYP2D6 inhibition - 0.8150 81.50%
CYP1A2 inhibition - 0.9007 90.07%
CYP2C8 inhibition + 0.6823 68.23%
CYP inhibitory promiscuity - 0.7104 71.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5191 51.91%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.7780 77.80%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8056 80.56%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7697 76.97%
Acute Oral Toxicity (c) III 0.7070 70.70%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.7787 77.87%
Thyroid receptor binding + 0.6313 63.13%
Glucocorticoid receptor binding + 0.7422 74.22%
Aromatase binding + 0.5827 58.27%
PPAR gamma + 0.7964 79.64%
Honey bee toxicity - 0.7528 75.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9917 99.17%

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 99.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.05% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.04% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.88% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.57% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.86% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.81% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.34% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.19% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.09% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.88% 97.09%
CHEMBL321 P14780 Matrix metalloproteinase 9 91.09% 92.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.74% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.32% 92.67%
CHEMBL4208 P20618 Proteasome component C5 88.06% 90.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.44% 99.18%
CHEMBL3401 O75469 Pregnane X receptor 87.44% 94.73%
CHEMBL3524 P56524 Histone deacetylase 4 84.45% 92.97%
CHEMBL221 P23219 Cyclooxygenase-1 84.39% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.84% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.62% 94.66%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.36% 95.50%
CHEMBL1902 P62942 FK506-binding protein 1A 82.31% 97.05%
CHEMBL1949 P62937 Cyclophilin A 81.90% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.71% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.20% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162934393
LOTUS LTS0024821
wikiData Q104195747