1,3,6,7-tetrahydroxy-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

Details

• Internal ID: 06059df9-a5a4-4f6d-9ecd-307d4a859c57
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,6,7-tetrahydroxy-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
• SMILES (Canonical): C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O
• InChI: InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11?,15-,17?,18+,19+/m1/s1
• InChI Key: AEDDIBAIWPIIBD-QMIVFNGBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₁₁
• Molecular Weight: 422.30 g/mol
• Exact Mass: 422.08491139 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -0.40

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5573	P09923	Intestinal alkaline phosphatase	262 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.41%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.45%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.64%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.32%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.29%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 58326015
• LOTUS: LTS0042274
• wikiData: Q104909990