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Siphonazole B

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 98d8fa1a-c579-4e9f-b0e2-abc5bcae1635
Taxonomy Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
IUPAC Name 2-[2-[2-[(E)-2-(3,4-dimethoxyphenyl)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)OC)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)OC)C)C(=O)NC/C=C/C=C
InChI InChI=1S/C26H27N3O6/c1-6-7-8-13-27-26(31)25-17(3)35-23(29-25)15-19(30)24-16(2)34-22(28-24)12-10-18-9-11-20(32-4)21(14-18)33-5/h6-12,14H,1,13,15H2,2-5H3,(H,27,31)/b8-7+,12-10+
InChI Key UITIGNAMFIILBO-DCXZXJRMSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C26H27N3O6
Molecular Weight 477.50 g/mol
Exact Mass 477.18998559 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 4.30

Synonyms

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2-[2-[2-[(E)-2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)ethenyl)-5-methyl-1,3-oxazol-4-yl)-2-oxoethyl)-5-methyl-N-((2E)-penta-2,4-dienyl)-1,3-oxazole-4-carboxamide
RefChem:183217
CHEBI:200399

2D Structure

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2D Structure of Siphonazole B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 98.17% 96.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 97.63% 87.67%
CHEMBL3401 O75469 Pregnane X receptor 93.90% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.69% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.64% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 92.16% 83.82%
CHEMBL1255126 O15151 Protein Mdm4 91.42% 90.20%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.94% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL4208 P20618 Proteasome component C5 87.85% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.24% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 83.80% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.10% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.50% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.13% 95.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.75% 97.53%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.56% 89.62%
CHEMBL4530 P00488 Coagulation factor XIII 80.40% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 25172105
LOTUS LTS0095135
wikiData Q77278640