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Siphonazole

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 abad064c-9e6a-4993-b1c4-17c998ae7d50
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 2-[2-[2-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]-2-oxoethyl]-5-methyl-N-[(2E)-penta-2,4-dienyl]-1,3-oxazole-4-carboxamide
SMILES (Canonical) CC1=C(N=C(O1)CC(=O)C2=C(OC(=N2)C=CC3=CC(=C(C=C3)OC)O)C)C(=O)NCC=CC=C
SMILES (Isomeric) CC1=C(N=C(O1)CC(=O)C2=C(OC(=N2)/C=C/C3=CC(=C(C=C3)OC)O)C)C(=O)NC/C=C/C=C
InChI InChI=1S/C25H25N3O6/c1-5-6-7-12-26-25(31)24-16(3)34-22(28-24)14-19(30)23-15(2)33-21(27-23)11-9-17-8-10-20(32-4)18(29)13-17/h5-11,13,29H,1,12,14H2,2-4H3,(H,26,31)/b7-6+,11-9+
InChI Key PJVVMJIQCNHSKW-RXUIJTJXSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C25H25N3O6
Molecular Weight 463.50 g/mol
Exact Mass 463.17433553 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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2-[2-[2-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]-2-oxoethyl]-5-methyl-N-[(2E)-penta-2,4-dienyl]-1,3-oxazole-4-carboxamide
2-(2-(2-((E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl)-5-methyl-1,3-oxazol-4-yl)-2-oxoethyl)-5-methyl-N-((2E)-penta-2,4-dienyl)-1,3-oxazole-4-carboxamide
RefChem:183216
SCHEMBL29884665
CHEBI:188854

2D Structure

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2D Structure of Siphonazole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9033 90.33%
Caco-2 - 0.7799 77.99%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5812 58.12%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8984 89.84%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9664 96.64%
P-glycoprotein inhibitior + 0.8045 80.45%
P-glycoprotein substrate - 0.5619 56.19%
CYP3A4 substrate + 0.6363 63.63%
CYP2C9 substrate - 0.6022 60.22%
CYP2D6 substrate - 0.8582 85.82%
CYP3A4 inhibition + 0.6256 62.56%
CYP2C9 inhibition - 0.7975 79.75%
CYP2C19 inhibition - 0.8112 81.12%
CYP2D6 inhibition - 0.9181 91.81%
CYP1A2 inhibition - 0.7505 75.05%
CYP2C8 inhibition + 0.7203 72.03%
CYP inhibitory promiscuity - 0.7347 73.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8543 85.43%
Carcinogenicity (trinary) Non-required 0.5853 58.53%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9333 93.33%
Skin irritation - 0.7999 79.99%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7971 79.71%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6083 60.83%
skin sensitisation - 0.8698 86.98%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7547 75.47%
Acute Oral Toxicity (c) III 0.6601 66.01%
Estrogen receptor binding + 0.8762 87.62%
Androgen receptor binding + 0.6263 62.63%
Thyroid receptor binding + 0.7139 71.39%
Glucocorticoid receptor binding + 0.7822 78.22%
Aromatase binding + 0.5536 55.36%
PPAR gamma + 0.7197 71.97%
Honey bee toxicity - 0.6685 66.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.6018 60.18%

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.50% 96.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 95.29% 87.67%
CHEMBL3401 O75469 Pregnane X receptor 93.63% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.61% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.89% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.61% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 91.59% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.29% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.16% 91.11%
CHEMBL4208 P20618 Proteasome component C5 87.82% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.92% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.68% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.49% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.37% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.79% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.46% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.98% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.28% 96.90%
CHEMBL4530 P00488 Coagulation factor XIII 80.21% 96.00%

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.
There are no matching plants.

Cross-Links

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PubChem 16127842
LOTUS LTS0229778
wikiData Q77490068