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3-(7-Hydroxy-6-oxooctyl)-6,9-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 713da395-025c-4a1a-886b-ed39b3f8f0cc
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-(7-hydroxy-6-oxooctyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H34N4O6/c1-12-18(28)22-13(2)19(29)24-15(8-5-4-6-10-17(27)14(3)26)21(31)25-11-7-9-16(25)20(30)23-12/h12-16,26H,4-11H2,1-3H3,(H,22,28)(H,23,30)(H,24,29)
InChI Key LITDOSAZPRIJRA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H34N4O6
Molecular Weight 438.50 g/mol
Exact Mass 438.24783482 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(7-Hydroxy-6-oxooctyl)-6,9-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 + 0.5759 57.59%
Caco-2 - 0.8023 80.23%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6930 69.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8617 86.17%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6790 67.90%
P-glycoprotein inhibitior - 0.5439 54.39%
P-glycoprotein substrate + 0.7206 72.06%
CYP3A4 substrate + 0.5829 58.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.9188 91.88%
CYP2C9 inhibition - 0.9278 92.78%
CYP2C19 inhibition - 0.9219 92.19%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.9664 96.64%
CYP2C8 inhibition - 0.8585 85.85%
CYP inhibitory promiscuity - 0.9826 98.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6347 63.47%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9492 94.92%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5418 54.18%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.9102 91.02%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7849 78.49%
Acute Oral Toxicity (c) III 0.6647 66.47%
Estrogen receptor binding - 0.5216 52.16%
Androgen receptor binding - 0.5384 53.84%
Thyroid receptor binding + 0.5230 52.30%
Glucocorticoid receptor binding - 0.5092 50.92%
Aromatase binding - 0.6019 60.19%
PPAR gamma - 0.5947 59.47%
Honey bee toxicity - 0.9509 95.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.6548 65.48%

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 99.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 96.29% 92.97%
CHEMBL325 Q13547 Histone deacetylase 1 96.17% 95.92%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.00% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.94% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.51% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.07% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 91.78% 97.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.92% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.03% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.98% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.09% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.78% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.63% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 86.72% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.40% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.28% 100.00%
CHEMBL3468 P55210 Caspase-7 85.02% 95.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.59% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.40% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.13% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.99% 93.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.12% 96.31%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.62% 92.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.17% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.06% 98.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.86% 94.66%

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 73837188
LOTUS LTS0078148
wikiData Q100145915