Dovyalicin F

Details

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Internal ID ee2f38f3-4722-4905-b19d-012f285cb45f
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives
IUPAC Name N-[4-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]butyl]benzamide
SMILES (Canonical) CN(C)CCCN(CCCCNC(=O)C1=CC=CC=C1)C(=O)C=CC2=CC=CC=C2
SMILES (Isomeric) CN(C)CCCN(CCCCNC(=O)C1=CC=CC=C1)C(=O)/C=C/C2=CC=CC=C2
InChI InChI=1S/C25H33N3O2/c1-27(2)19-11-21-28(24(29)17-16-22-12-5-3-6-13-22)20-10-9-18-26-25(30)23-14-7-4-8-15-23/h3-8,12-17H,9-11,18-21H2,1-2H3,(H,26,30)/b17-16+
InChI Key VMZGZQGCIBFDJR-WUKNDPDISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H33N3O2
Molecular Weight 407.50 g/mol
Exact Mass 407.25727730 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.69
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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N-[4-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]butyl]benzamide

2D Structure

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2D Structure of Dovyalicin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9768 97.68%
Caco-2 - 0.6196 61.96%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5178 51.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9375 93.75%
P-glycoprotein inhibitior + 0.9319 93.19%
P-glycoprotein substrate + 0.6754 67.54%
CYP3A4 substrate + 0.6034 60.34%
CYP2C9 substrate - 0.6194 61.94%
CYP2D6 substrate - 0.6978 69.78%
CYP3A4 inhibition - 0.6850 68.50%
CYP2C9 inhibition - 0.9025 90.25%
CYP2C19 inhibition - 0.8943 89.43%
CYP2D6 inhibition - 0.5573 55.73%
CYP1A2 inhibition - 0.8936 89.36%
CYP2C8 inhibition - 0.7684 76.84%
CYP inhibitory promiscuity - 0.9694 96.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6839 68.39%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9633 96.33%
Skin irritation - 0.7920 79.20%
Skin corrosion - 0.7670 76.70%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9160 91.60%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8512 85.12%
Acute Oral Toxicity (c) III 0.7135 71.35%
Estrogen receptor binding - 0.5649 56.49%
Androgen receptor binding + 0.6245 62.45%
Thyroid receptor binding + 0.7073 70.73%
Glucocorticoid receptor binding - 0.7745 77.45%
Aromatase binding - 0.5621 56.21%
PPAR gamma - 0.5442 54.42%
Honey bee toxicity - 0.9471 94.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9776 97.76%

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 96.35% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.61% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.35% 96.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.88% 85.31%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 92.30% 87.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.70% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.30% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.88% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.36% 96.67%
CHEMBL5028 O14672 ADAM10 87.17% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.04% 86.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.53% 81.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.48% 89.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.46% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.86% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.68% 100.00%
CHEMBL228 P31645 Serotonin transporter 81.73% 95.51%
CHEMBL2801 Q13557 CaM kinase II delta 81.42% 84.49%
CHEMBL4208 P20618 Proteasome component C5 80.08% 90.00%

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 16086548
LOTUS LTS0200077
wikiData Q105289428