methyl (2S,3S)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate

Details

• Internal ID: 39de9f21-3090-4789-8940-ab3c72c63966
• Taxonomy: Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes
• IUPAC Name: methyl (2S,3S)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate
• SMILES (Canonical): COC(=O)C1=CC2=C(C=C1)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
• SMILES (Isomeric): COC(=O)C1=CC2=C(C=C1)O[C@H]([C@@H](O2)C3=CC(=C(C=C3)O)O)CO
• InChI: InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)24-16(15(8-18)23-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m0/s1
• InChI Key: KBTSBENUMJYPGS-HOTGVXAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.70

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	99.10%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.12%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.76%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.12%	94.73%
CHEMBL4208	P20618	Proteasome component C5	88.01%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.08%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.11%	86.92%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162916252
• LOTUS: LTS0157641
• wikiData: Q105138520