Parahigginol B

Details

• Internal ID: c941217b-6dc5-4c9c-be03-7f13ab0e612a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-(4-formyl-2-hydroxyphenyl)-6-methylheptan-4-yl] acetate
• SMILES (Canonical): CC(C)CC(CC(C)C1=C(C=C(C=C1)C=O)O)OC(=O)C
• SMILES (Isomeric): CC(C)CC(CC(C)C1=C(C=C(C=C1)C=O)O)OC(=O)C
• InChI: InChI=1S/C17H24O4/c1-11(2)7-15(21-13(4)19)8-12(3)16-6-5-14(10-18)9-17(16)20/h5-6,9-12,15,20H,7-8H2,1-4H3
• InChI Key: UVNHXUAXEBVNDH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.60

Synonyms

• CHEMBL455608

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	97.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.30%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.79%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.63%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.88%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.66%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.40%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.68%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.67%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.08%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.95%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10356995
• LOTUS: LTS0129930
• wikiData: Q105279983