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Bengamide E'

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 7ba52958-d747-4054-84af-2977defec8e6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H32N2O6/c1-4-11(2)8-9-13(21)14(22)15(23)16(26-3)18(25)20-12-7-5-6-10-19-17(12)24/h8-9,11-16,21-23H,4-7,10H2,1-3H3,(H,19,24)(H,20,25)/b9-8+/t11?,12-,13+,14-,15+,16+/m0/s1
InChI Key GPVKLYONJSSZFL-JGTAQRAESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H32N2O6
Molecular Weight 372.50 g/mol
Exact Mass 372.22603674 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.53
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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CHEMBL2063316
SCHEMBL10046338

2D Structure

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2D Structure of Bengamide E'

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5597 55.97%
Caco-2 - 0.7109 71.09%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6129 61.29%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8966 89.66%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9035 90.35%
P-glycoprotein inhibitior - 0.7919 79.19%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.5472 54.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.8009 80.09%
CYP2C9 inhibition - 0.8966 89.66%
CYP2C19 inhibition - 0.8957 89.57%
CYP2D6 inhibition - 0.8809 88.09%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition - 0.8288 82.88%
CYP inhibitory promiscuity - 0.9847 98.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6888 68.88%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9815 98.15%
Skin irritation - 0.7477 74.77%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6798 67.98%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5298 52.98%
skin sensitisation - 0.8749 87.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7135 71.35%
Acute Oral Toxicity (c) III 0.6693 66.93%
Estrogen receptor binding + 0.5423 54.23%
Androgen receptor binding - 0.5475 54.75%
Thyroid receptor binding + 0.5842 58.42%
Glucocorticoid receptor binding - 0.4708 47.08%
Aromatase binding - 0.6949 69.49%
PPAR gamma - 0.5247 52.47%
Honey bee toxicity - 0.9056 90.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.6043 60.43%

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 98.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.58% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.73% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.59% 92.88%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.03% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.53% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.55% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.53% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.72% 96.61%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.67% 91.03%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.06% 93.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.08% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.76% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.64% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.49% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.05% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.68% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.28% 94.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.22% 98.05%
CHEMBL2474 P53582 Methionine aminopeptidase 1 82.33% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.76% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.56% 89.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.54% 89.34%
CHEMBL255 P29275 Adenosine A2b receptor 81.39% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 81.09% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.67% 92.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.61% 95.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.50% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.40% 95.71%

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 11245731
LOTUS LTS0202850
wikiData Q77278815