4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-,(2R,3R)-

Details

• Internal ID: 6a359257-ccf2-4cdd-94db-da1c9a242b72
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
• InChI: InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15+,17+,18+,19+,20-,21+/m0/s1
• InChI Key: VQUPQWGKORWZII-UZFIDVBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₀
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12129689 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 0.70

Synonyms

• 4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-,(2R,3R)-

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	99.14%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.20%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.09%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.04%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.13%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.30%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.20%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.48%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.17%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.73%	99.15%
CHEMBL3194	P02766	Transthyretin	81.42%	90.71%

Plants that contains it

• Flindersia australis
• Hymenaea martiana
• Iryanthera sagotiana
• Petiveria alliacea
• Smilax china
• Smilax glabra
• Stelechocarpus cauliflorus
• Vitis vinifera

Cross-Links

• PubChem: 122173240
• LOTUS: LTS0123801
• wikiData: Q104393166