2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one

Details

• Internal ID: 47f4be0e-1516-4202-9c34-d9d798da5717
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
• InChI: InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18?,19?,20+/m1/s1
• InChI Key: UKSPRKDZNYSFRL-PXOCLKCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₁₁
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.10056145 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

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	99.69%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.44%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.66%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.52%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.91%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.91%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL2535	P11166	Glucose transporter	86.64%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.27%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.62%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.51%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.98%	86.33%
CHEMBL3194	P02766	Transthyretin	81.72%	90.71%

Plants that contains it

• Acer glabrum
• Alchornea cordifolia
• Artabotrys hexapetalus
• Asplenium viride
• Bergenia crassifolia
• Betula pendula
• Calluna vulgaris
• Chamaebatia foliolosa
• Cistus laurifolius
• Crossopteryx febrifuga
• Diplusodon astictus
• Erythroxylum pruinosum
• Erythroxylum ulei
• Eucalyptus consideniana
• Eucalyptus ovata
• Fallopia convolvulus
• Fuchsia boliviana
• Fuchsia paniculata
• Haematoxylum campechianum
• Hypericum androsaemum
• Hypericum erectum
• Hypericum perforatum
• Illicium difengpi
• Lathyrus pratensis
• Licania pittieri
• Moquilea pyrifolia
• Norantea guianensis
• Oenothera speciosa
• Parinari congensis
• Phlebodium aureum
• Polylepis incana
• Psidium guajava
• Pyrola chlorantha
• Rhododendron simsii
• Rosa gallica
• Sarracenia flava
• Senegalia polyacantha
• Stevia rebaudiana
• Stevia suaveolens
• Theobroma cacao
• Trachelospermum jasminoides
• Urospermum dalechampii
• Vaccinium macrocarpon
• Zanthoxylum bungeanum

Cross-Links

• PubChem: 5317364
• LOTUS: LTS0135293
• wikiData: Q105274879