2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-oxa N-2-YL)oxy-chroman-4-one

Details

• Internal ID: 2b106589-20ca-467e-ac96-3c1a1329c6f4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3
• InChI Key: ZROGCCBNZBKLEL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₁
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.11621151 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.40

Synonyms

• 54141-72-9
• 54081-48-0
• 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
• 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYL-OXA N-2-YL)OXY-CHROMAN-4-ONE
• (2R,3S)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one; (2R,3S)-Astilbin
• Astilbin;Neoisoastilbin
• SCHEMBL23699012
• HMS3355O07
• BCP16044
• BCP16045
• NSC245342
• MS-28165
• FT-0775722
• FT-0775723
• FT-0775724
• NSC245342;NSC-245342;NSC 245342;Isoastilbin
• B0005-190018

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	99.46%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.28%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.20%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.04%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.23%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.97%	99.15%
CHEMBL4208	P20618	Proteasome component C5	87.21%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.13%	94.00%
CHEMBL3194	P02766	Transthyretin	82.34%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.68%	98.75%

Plants that contains it

• Andira inermis
• Astilbe rubra
• Astilbe thunbergii
• Bicuiba oleifera
• Calliandra haematocephala
• Cratoxylum arborescens
• Cratoxylum formosum
• Desmos cochinchinensis
• Dimorphandra mollis
• Drimys winteri
• Garcinia mangostana
• Harungana madagascariensis
• Hymenaea martiana
• Hymenaea parvifolia
• Hypericum perforatum
• Iryanthera sagotiana
• Litsea sericea
• Lyonia ovalifolia
• Mallotus metcalfianus
• Malpighia emarginata
• Neolitsea parvigemma
• Petiveria alliacea
• Rhododendron simsii
• Sarcandra glabra
• Smilax corbularia
• Smilax glabra
• Stelechocarpus cauliflorus
• Vismia micrantha
• Vitis vinifera

Cross-Links

• PubChem: 316844
• LOTUS: LTS0079309
• wikiData: Q72493976