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[8-(3-Benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl)-3-oxooctan-2-yl] acetate

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 1785c45d-135f-40b0-8dc9-ef90411a61e1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [8-(3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl)-3-oxooctan-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N4O7/c1-19(41-20(2)35)25(36)16-10-6-9-14-22-26(37)33-30(3,4)29(40)32-23(18-21-12-7-5-8-13-21)28(39)34-17-11-15-24(34)27(38)31-22/h5,7-8,12-13,19,22-24H,6,9-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)
InChI Key DGYUADDUGZTHSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N4O7
Molecular Weight 570.70 g/mol
Exact Mass 570.30534969 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-(3-Benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl)-3-oxooctan-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7895 78.95%
Caco-2 - 0.8433 84.33%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5896 58.96%
OATP2B1 inhibitior - 0.5684 56.84%
OATP1B1 inhibitior + 0.8675 86.75%
OATP1B3 inhibitior + 0.9256 92.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8143 81.43%
P-glycoprotein inhibitior + 0.8366 83.66%
P-glycoprotein substrate + 0.7833 78.33%
CYP3A4 substrate + 0.6909 69.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8133 81.33%
CYP3A4 inhibition - 0.6458 64.58%
CYP2C9 inhibition - 0.7848 78.48%
CYP2C19 inhibition - 0.7025 70.25%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.6226 62.26%
CYP inhibitory promiscuity - 0.7392 73.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6435 64.35%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9461 94.61%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7249 72.49%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5767 57.67%
skin sensitisation - 0.8875 88.75%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6413 64.13%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.6022 60.22%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6826 68.26%
Aromatase binding + 0.5735 57.35%
PPAR gamma + 0.6650 66.50%
Honey bee toxicity - 0.8013 80.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9080 90.80%

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 99.78% 98.95%
CHEMBL3524 P56524 Histone deacetylase 4 99.63% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.65% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.59% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.48% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.00% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.86% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.43% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.39% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.34% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 91.44% 97.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.47% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.07% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.30% 93.00%
CHEMBL3202 P48147 Prolyl endopeptidase 87.36% 90.65%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.34% 93.03%
CHEMBL325 Q13547 Histone deacetylase 1 86.88% 95.92%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.82% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 83.79% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.18% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.15% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.13% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 82.12% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.78% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.42% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.30% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 80.29% 90.17%

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 20832520
LOTUS LTS0173500
wikiData Q104166401