4-Hydroxy-3,5-bis(2-hydroxy-3-methylbut-3-enyl)benzoic acid

Details

• Internal ID: a152800f-124f-40a3-8356-b14e86456931
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 4-hydroxy-3,5-bis(2-hydroxy-3-methylbut-3-enyl)benzoic acid
• SMILES (Canonical): CC(=C)C(CC1=CC(=CC(=C1O)CC(C(=C)C)O)C(=O)O)O
• SMILES (Isomeric): CC(=C)C(CC1=CC(=CC(=C1O)CC(C(=C)C)O)C(=O)O)O
• InChI: InChI=1S/C17H22O5/c1-9(2)14(18)7-11-5-13(17(21)22)6-12(16(11)20)8-15(19)10(3)4/h5-6,14-15,18-20H,1,3,7-8H2,2,4H3,(H,21,22)
• InChI Key: IDEXXWNBJNRLNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.80

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
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.60%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.55%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.10%	94.73%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.51%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.87%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.54%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.13%	97.21%

Plants that contains it

• Piper acutifolium

Cross-Links

• PubChem: 102411352
• LOTUS: LTS0080670
• wikiData: Q105111309