Isoastilbin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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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
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
SMILES (Isomeric)	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
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	140 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₂O₁₁
Molecular Weight	450.40 g/mol
Exact Mass	450.11621151 g/mol
Topological Polar Surface Area (TPSA)	186.00 Å²
XlogP	0.40

Synonyms

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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

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Calliandra haematocephala

Cratoxylum arborescens

Cratoxylum formosum

Desmos cochinchinensis

Dimorphandra mollis

Drimys winteri

Garcinia mangostana

Harungana madagascariensis