[(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-4-yl] benzoate

Details

• Internal ID: c909d9c6-3d31-430c-b7dd-7d1619663f61
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-4-yl] benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OC2C(C(OC(C2O)C3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O)CO)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)C3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O)CO)O
• InChI: InChI=1S/C26H22O12/c27-9-17-21(32)25(38-26(35)10-4-2-1-3-5-10)23(34)24(37-17)18-14(30)8-16-19(22(18)33)20(31)11-6-12(28)13(29)7-15(11)36-16/h1-8,17,21,23-25,27-30,32-34H,9H2/t17-,21-,23+,24+,25+/m1/s1
• InChI Key: KNOPGNWUTGRKOT-KFYGIHQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₂O₁₂
• Molecular Weight: 526.40 g/mol
• Exact Mass: 526.11112613 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.90

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	99.16%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.84%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.91%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.02%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	89.14%	92.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.35%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.22%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.45%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.77%	94.73%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.27%	88.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.93%	96.21%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.70%	94.23%

Plants that contains it

• Fridericia patellifera

Cross-Links

• PubChem: 25156149
• LOTUS: LTS0120946
• wikiData: Q105143494