4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-

Details

• Internal ID: 29e481bd-8ed7-4dc2-ba24-e4a77bf41ebb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O
• InChI: InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13+,14+,15-/m0/s1
• InChI Key: XCVOCJFOQNDTNC-ZNDRGHTASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₉
• Molecular Weight: 340.28 g/mol
• Exact Mass: 340.07943208 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.10

Synonyms

• CHEMBL470337
• DTXSID00992714
• 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-
• 5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranoside

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	98.49%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.19%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.86%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.83%	94.00%
CHEMBL3194	P02766	Transthyretin	87.25%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.22%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.45%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.56%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.22%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.66%	95.64%

Plants that contains it

• Astilbe thunbergii
• Cratoxylum arborescens
• Durio zibethinus
• Hymenaea martiana
• Smilax corbularia

Cross-Links

• PubChem: 5488575
• LOTUS: LTS0144711
• wikiData: Q82983081