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(3S,6R,9R,12R)-3-benzyl-6-ethyl-6-methyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-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 c7d1cd4b-22cd-4924-a428-844dc6952ef0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6R,9R,12R)-3-benzyl-6-ethyl-6-methyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40N4O6/c1-3-29(2)28(38)31-21(17-19-11-6-4-7-12-19)27(37)33-16-10-14-22(33)26(36)30-20(25(35)32-29)13-8-5-9-15-23(34)24-18-39-24/h4,6-7,11-12,20-22,24H,3,5,8-10,13-18H2,1-2H3,(H,30,36)(H,31,38)(H,32,35)/t20-,21+,22-,24+,29-/m1/s1
InChI Key FJSOMZOLXCMHSP-XFPSJJPFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40N4O6
Molecular Weight 540.70 g/mol
Exact Mass 540.29478501 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.41
H-Bond Acceptor 6
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 (3S,6R,9R,12R)-3-benzyl-6-ethyl-6-methyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-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 + 0.9609 96.09%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4478 44.78%
OATP2B1 inhibitior - 0.5783 57.83%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9038 90.38%
P-glycoprotein inhibitior + 0.7942 79.42%
P-glycoprotein substrate + 0.7847 78.47%
CYP3A4 substrate + 0.6832 68.32%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8105 81.05%
CYP3A4 inhibition + 0.5422 54.22%
CYP2C9 inhibition - 0.8659 86.59%
CYP2C19 inhibition - 0.7331 73.31%
CYP2D6 inhibition - 0.8538 85.38%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.6853 68.53%
CYP inhibitory promiscuity - 0.9176 91.76%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5680 56.80%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9627 96.27%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7824 78.24%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6358 63.58%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6451 64.51%
Acute Oral Toxicity (c) III 0.5794 57.94%
Estrogen receptor binding + 0.6933 69.33%
Androgen receptor binding + 0.6332 63.32%
Thyroid receptor binding - 0.5932 59.32%
Glucocorticoid receptor binding + 0.6132 61.32%
Aromatase binding - 0.5222 52.22%
PPAR gamma + 0.5783 57.83%
Honey bee toxicity - 0.8417 84.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.7383 73.83%

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 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.25% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 98.78% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 95.48% 95.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.24% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.19% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.11% 90.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.03% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.00% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.80% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 90.36% 97.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.32% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.04% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.38% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.87% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.81% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.43% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.88% 93.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.54% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.98% 90.71%
CHEMBL220 P22303 Acetylcholinesterase 81.94% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.17% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.08% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.41% 88.56%

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 162908274
LOTUS LTS0201394
wikiData Q104996307