Lepidine E

Details

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Internal ID 1bdf6c8d-520d-4f83-a3fd-4af7aba28673
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name 4-(1H-imidazol-2-ylmethyl)-2-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol
SMILES (Canonical) C1=CC(=CC(=C1)OC2=C(C=CC(=C2)CC3=NC=CN3)O)CC4=NC=CN4
SMILES (Isomeric) C1=CC(=CC(=C1)OC2=C(C=CC(=C2)CC3=NC=CN3)O)CC4=NC=CN4
InChI InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24)
InChI Key TYCLBPSZSGTWCX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H18N4O2
Molecular Weight 346.40 g/mol
Exact Mass 346.14297583 g/mol
Topological Polar Surface Area (TPSA) 86.80 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEBI:175386
4-(1H-imidazol-2-ylmethyl)-2-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol

2D Structure

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2D Structure of Lepidine E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.7384 73.84%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.5018 50.18%
OATP2B1 inhibitior - 0.8530 85.30%
OATP1B1 inhibitior + 0.9315 93.15%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7478 74.78%
P-glycoprotein inhibitior + 0.5952 59.52%
P-glycoprotein substrate - 0.7675 76.75%
CYP3A4 substrate + 0.5481 54.81%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate - 0.7553 75.53%
CYP3A4 inhibition + 0.5082 50.82%
CYP2C9 inhibition - 0.5671 56.71%
CYP2C19 inhibition + 0.7502 75.02%
CYP2D6 inhibition + 0.6830 68.30%
CYP1A2 inhibition + 0.7604 76.04%
CYP2C8 inhibition + 0.8686 86.86%
CYP inhibitory promiscuity + 0.8697 86.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8408 84.08%
Carcinogenicity (trinary) Non-required 0.5290 52.90%
Eye corrosion - 0.9900 99.00%
Eye irritation + 0.5242 52.42%
Skin irritation - 0.7995 79.95%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4872 48.72%
Micronuclear + 0.8759 87.59%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8321 83.21%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8402 84.02%
Acute Oral Toxicity (c) III 0.5754 57.54%
Estrogen receptor binding + 0.8845 88.45%
Androgen receptor binding + 0.7268 72.68%
Thyroid receptor binding + 0.7249 72.49%
Glucocorticoid receptor binding + 0.7568 75.68%
Aromatase binding + 0.8944 89.44%
PPAR gamma + 0.7654 76.54%
Honey bee toxicity - 0.8479 84.79%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6650 66.50%
Fish aquatic toxicity - 0.7136 71.36%

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
CHEMBL1860 P10827 Thyroid hormone receptor alpha 98.34% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.83% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.55% 96.09%
CHEMBL2535 P11166 Glucose transporter 92.43% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.40% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.15% 98.95%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.69% 92.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.64% 91.11%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 89.48% 95.39%
CHEMBL3401 O75469 Pregnane X receptor 89.32% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.90% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.24% 86.33%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.08% 82.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.61% 95.78%
CHEMBL2319 P06870 Kallikrein 1 82.31% 90.95%
CHEMBL4208 P20618 Proteasome component C5 81.36% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.75% 95.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.33% 99.18%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.11% 93.81%

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.
Lepidium sativum

Cross-Links

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PubChem 100927767
LOTUS LTS0040143
wikiData Q105267235