Dovyalicin E

Details

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Internal ID 9b1d1be1-0ebb-41a8-9604-f0535e5d2a8e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
IUPAC Name N-[4-[(4S)-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]benzamide
SMILES (Canonical) C1CNC(CC(=O)N(C1)CCCCNC(=O)C2=CC=CC=C2)C3=CC=CC=C3
SMILES (Isomeric) C1CN[C@@H](CC(=O)N(C1)CCCCNC(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-15-9-17-26(22)16-8-7-14-25-23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,28)/t21-/m0/s1
InChI Key XMSVRBIVBUEBCF-NRFANRHFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H29N3O2
Molecular Weight 379.50 g/mol
Exact Mass 379.22597718 g/mol
Topological Polar Surface Area (TPSA) 61.40 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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N-[4-[(4S)-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]benzamide

2D Structure

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2D Structure of Dovyalicin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9763 97.63%
Caco-2 - 0.7996 79.96%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8652 86.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9241 92.41%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8234 82.34%
P-glycoprotein inhibitior + 0.9236 92.36%
P-glycoprotein substrate + 0.6682 66.82%
CYP3A4 substrate + 0.5883 58.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6846 68.46%
CYP3A4 inhibition + 0.7099 70.99%
CYP2C9 inhibition - 0.7577 75.77%
CYP2C19 inhibition - 0.6887 68.87%
CYP2D6 inhibition - 0.5693 56.93%
CYP1A2 inhibition - 0.8655 86.55%
CYP2C8 inhibition - 0.8529 85.29%
CYP inhibitory promiscuity - 0.5959 59.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6336 63.36%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9888 98.88%
Skin irritation - 0.7997 79.97%
Skin corrosion - 0.9540 95.40%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8984 89.84%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.9249 92.49%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6610 66.10%
Acute Oral Toxicity (c) III 0.5160 51.60%
Estrogen receptor binding + 0.5966 59.66%
Androgen receptor binding + 0.5831 58.31%
Thyroid receptor binding + 0.5873 58.73%
Glucocorticoid receptor binding - 0.8291 82.91%
Aromatase binding - 0.5428 54.28%
PPAR gamma - 0.5978 59.78%
Honey bee toxicity - 0.9570 95.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.4587 45.87%

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 98.34% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 92.89% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.32% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.83% 90.17%
CHEMBL4208 P20618 Proteasome component C5 90.66% 90.00%
CHEMBL228 P31645 Serotonin transporter 89.02% 95.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.94% 91.11%
CHEMBL5028 O14672 ADAM10 86.04% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.99% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.30% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.93% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.48% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.42% 90.71%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.95% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.89% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 81.65% 80.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.65% 100.00%

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.
Dovyalis abyssinica

Cross-Links

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PubChem 16086546
LOTUS LTS0101068
wikiData Q105331409