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3-Benzyl-9-(7-hydroxy-6-oxooctyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

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 e832ea69-a049-483d-a794-136ff83b47f6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-benzyl-9-(7-hydroxy-6-oxooctyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40N4O6/c1-18(33)23(34)15-9-5-8-13-20-24(35)31-28(2,3)27(38)30-21(17-19-11-6-4-7-12-19)26(37)32-16-10-14-22(32)25(36)29-20/h4,6-7,11-12,18,20-22,33H,5,8-10,13-17H2,1-3H3,(H,29,36)(H,30,38)(H,31,35)
InChI Key UXOLDMJAFJDQSE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40N4O6
Molecular Weight 528.60 g/mol
Exact Mass 528.29478501 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Benzyl-9-(7-hydroxy-6-oxooctyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8119 81.19%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7114 71.14%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7230 72.30%
P-glycoprotein inhibitior + 0.7735 77.35%
P-glycoprotein substrate + 0.7712 77.12%
CYP3A4 substrate + 0.6717 67.17%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.7684 76.84%
CYP3A4 inhibition - 0.7010 70.10%
CYP2C9 inhibition - 0.8438 84.38%
CYP2C19 inhibition - 0.8234 82.34%
CYP2D6 inhibition - 0.8995 89.95%
CYP1A2 inhibition - 0.9621 96.21%
CYP2C8 inhibition + 0.5135 51.35%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6623 66.23%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9653 96.53%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7093 70.93%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7838 78.38%
Acute Oral Toxicity (c) III 0.6577 65.77%
Estrogen receptor binding + 0.7426 74.26%
Androgen receptor binding + 0.5680 56.80%
Thyroid receptor binding - 0.5082 50.82%
Glucocorticoid receptor binding + 0.6619 66.19%
Aromatase binding - 0.5139 51.39%
PPAR gamma + 0.5921 59.21%
Honey bee toxicity - 0.8615 86.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7699 76.99%

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%
CHEMBL3524 P56524 Histone deacetylase 4 99.55% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.31% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.65% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.02% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.47% 96.47%
CHEMBL325 Q13547 Histone deacetylase 1 92.44% 95.92%
CHEMBL221 P23219 Cyclooxygenase-1 92.36% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.25% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.05% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.99% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.96% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.10% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.65% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 88.84% 97.05%
CHEMBL4040 P28482 MAP kinase ERK2 88.38% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.97% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.74% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.81% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.52% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.41% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.88% 86.33%
CHEMBL3202 P48147 Prolyl endopeptidase 82.75% 90.65%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.46% 88.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.87% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.55% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.47% 95.89%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.04% 96.33%

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 9914893
LOTUS LTS0096845
wikiData Q104199040