2,3,4,5-Tetrahydroxypentyl 4,6-dihydroxy-2,3-dimethylbenzoate

Details

• Internal ID: 4087140c-4a44-4bcd-a24e-1e8ba3ec5517
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: 2,3,4,5-tetrahydroxypentyl 4,6-dihydroxy-2,3-dimethylbenzoate
• SMILES (Canonical): CC1=C(C(=C(C=C1O)O)C(=O)OCC(C(C(CO)O)O)O)C
• SMILES (Isomeric): CC1=C(C(=C(C=C1O)O)C(=O)OCC(C(C(CO)O)O)O)C
• InChI: InChI=1S/C14H20O8/c1-6-7(2)12(9(17)3-8(6)16)14(21)22-5-11(19)13(20)10(18)4-15/h3,10-11,13,15-20H,4-5H2,1-2H3
• InChI Key: AZTRQZXCYWRXFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₈
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.11581759 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -0.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.62%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.48%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.47%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.78%	93.65%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.81%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.85%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.78%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78079705
• LOTUS: LTS0132574
• wikiData: Q103816591