Isoengelitin

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	77c6dc0e-2bed-41bd-8bbd-f851a62665ad
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	5,7-dihydroxy-2-(4-hydroxyphenyl)-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
SMILES (Isomeric)	CC1C(C(C(C(O1)OC2C(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
InChI Key	VQUPQWGKORWZII-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₂O₁₀
Molecular Weight	434.40 g/mol
Exact Mass	434.12129689 g/mol
Topological Polar Surface Area (TPSA)	166.00 Å²
XlogP	0.70

Synonyms

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(2S,3R)-Astilbin; NSC 245342

5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one

Aromadendrin 3-rhamnoside

SCHEMBL13360568

AKOS032948357

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	99.14%	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

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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.