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3-Benzyl-6-ethyl-9-(7-hydroxy-6-oxooctyl)-6-methyl-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 822d4355-9d82-4e1f-9839-2f812862114e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-benzyl-6-ethyl-9-(7-hydroxy-6-oxooctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical) CCC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)C(C)O)CC3=CC=CC=C3)C
SMILES (Isomeric) CCC1(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCCCC(=O)C(C)O)CC3=CC=CC=C3)C
InChI InChI=1S/C29H42N4O6/c1-4-29(3)28(39)31-22(18-20-12-7-5-8-13-20)27(38)33-17-11-15-23(33)26(37)30-21(25(36)32-29)14-9-6-10-16-24(35)19(2)34/h5,7-8,12-13,19,21-23,34H,4,6,9-11,14-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,36)
InChI Key XQURZRWZWZDDKH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42N4O6
Molecular Weight 542.70 g/mol
Exact Mass 542.31043507 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Benzyl-6-ethyl-9-(7-hydroxy-6-oxooctyl)-6-methyl-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 + 0.8994 89.94%
Caco-2 - 0.8521 85.21%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6024 60.24%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.8566 85.66%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8120 81.20%
P-glycoprotein inhibitior + 0.7712 77.12%
P-glycoprotein substrate + 0.7940 79.40%
CYP3A4 substrate + 0.6669 66.69%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.7684 76.84%
CYP3A4 inhibition - 0.5411 54.11%
CYP2C9 inhibition - 0.8720 87.20%
CYP2C19 inhibition - 0.8058 80.58%
CYP2D6 inhibition - 0.8630 86.30%
CYP1A2 inhibition - 0.9531 95.31%
CYP2C8 inhibition + 0.5453 54.53%
CYP inhibitory promiscuity - 0.9255 92.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6570 65.70%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9656 96.56%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7725 77.25%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5358 53.58%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8118 81.18%
Acute Oral Toxicity (c) III 0.6557 65.57%
Estrogen receptor binding + 0.7443 74.43%
Androgen receptor binding + 0.6158 61.58%
Thyroid receptor binding - 0.5261 52.61%
Glucocorticoid receptor binding + 0.6403 64.03%
Aromatase binding - 0.5080 50.80%
PPAR gamma + 0.5561 55.61%
Honey bee toxicity - 0.8632 86.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8681 86.81%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.48% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 99.47% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.10% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.35% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.82% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.01% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.94% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.45% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.90% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.74% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.23% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.12% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.98% 97.25%
CHEMBL325 Q13547 Histone deacetylase 1 90.66% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.80% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 89.26% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.02% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.60% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.93% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 85.37% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.69% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.35% 82.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.29% 88.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.64% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.09% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.94% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.88% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.87% 97.14%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.78% 96.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.17% 93.99%
CHEMBL3202 P48147 Prolyl endopeptidase 80.02% 90.65%

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 75071015
LOTUS LTS0166966
wikiData Q77478968