Thielavin Z7

Details

• Internal ID: a2d007b1-624e-47d1-b214-6f33426a4719
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
• SMILES (Canonical): CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC)O)C)O)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC)O)C)O)C)O
• InChI: InChI=1S/C20H22O7/c1-8-7-13(21)11(4)16(22)14(8)20(25)27-18-10(3)9(2)15(19(24)26-6)17(23)12(18)5/h7,21-23H,1-6H3
• InChI Key: LTMJJMNIPUQFPU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 5.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.20%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.20%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.69%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.43%	91.07%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.17%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.16%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.60%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.40%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590461
• LOTUS: LTS0015349
• wikiData: Q104171305