3,5-bis[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxybenzoic acid

Details

• Internal ID: daf3c2f8-1401-4103-a027-44ff27dbb6fc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: 3,5-bis[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxybenzoic acid
• SMILES (Canonical): CC(C)(C=CC1=CC(=CC(=C1OC)C=CC(C)(C)O)C(=O)O)O
• SMILES (Isomeric): CC(C)(/C=C/C1=CC(=CC(=C1OC)/C=C/C(C)(C)O)C(=O)O)O
• InChI: InChI=1S/C18H24O5/c1-17(2,21)8-6-12-10-14(16(19)20)11-13(15(12)23-5)7-9-18(3,4)22/h6-11,21-22H,1-5H3,(H,19,20)/b8-6+,9-7+
• InChI Key: VOQXHEPNITWNLF-CDJQDVQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.35%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.53%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.90%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.01%	98.75%
CHEMBL2581	P07339	Cathepsin D	80.42%	98.95%

Plants that contains it

• Piper hispidum

Cross-Links

• PubChem: 11151359
• LOTUS: LTS0112340
• wikiData: Q105290359