Dunnianol

Details

• Internal ID: 138253cc-8c19-4a80-8f6f-5f2ad9f1cd8a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Terphenyls > M-terphenyls
• IUPAC Name: 2,6-bis(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
• SMILES (Canonical): C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C
• SMILES (Isomeric): C=CCC1=CC(=C(C=C1)O)C2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC=C)O)CC=C
• InChI: InChI=1S/C27H26O3/c1-4-7-18-10-12-25(28)21(14-18)23-16-20(9-6-3)17-24(27(23)30)22-15-19(8-5-2)11-13-26(22)29/h4-6,10-17,28-30H,1-3,7-9H2
• InChI Key: PLBCEMUNKQWXGZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₃
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 7.30

Synonyms

• 139726-29-7
• Dunnial
• 2,6-bis(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
• HY-N3789
• AKOS032948727
• FS-10333
• CS-0024217
• A885954
• B0005-189704
• 5,5',5''-Triallyl-1,1':3',1''-terphenyl-2,2',2''-triol

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.45%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.71%	90.24%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL3194	P02766	Transthyretin	85.79%	90.71%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.00%	98.11%
CHEMBL4208	P20618	Proteasome component C5	83.73%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.46%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.20%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.19%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.49%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.44%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.29%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.06%	95.56%

Plants that contains it

• Illicium dunnianum
• Illicium simonsii

Cross-Links

• PubChem: 15714605
• LOTUS: LTS0137949
• wikiData: Q104402682