5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Details

• Internal ID: 6430edc0-6004-4c97-b9e6-5f410bc1ada3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17+,18-,19+,21-/m0/s1
• InChI Key: SGEWCQFRYRRZDC-TZYVJGCXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₁₀
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.10564683 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 0.20

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	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.98%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.21%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.51%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.36%	99.15%
CHEMBL308	P06493	Cyclin-dependent kinase 1	88.77%	91.73%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	88.64%	89.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	87.54%	98.35%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.45%	91.38%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.24%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.74%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.93%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.65%	91.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.18%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL3194	P02766	Transthyretin	81.88%	90.71%

Plants that contains it

• Anthurium versicolor
• Ascarina lucida
• Camellia sinensis
• Clinacanthus nutans
• Combretum quadrangulare
• Commelina communis
• Crotalaria pallida
• Cucumis sativus
• Garcinia dulcis
• Garcinia xanthochymus
• Gleditsia japonica
• Glycine max
• Gynostemma pentaphyllum
• Haplopteris anguste-elongata
• Isodon oresbius
• Lespedeza capitata
• Lupinus arboreus
• Lupinus sericeus
• Lupinus texensis
• Passiflora serratodigitata
• Pelargonium reniforme
• Physocarpus capitatus
• Prosopis reptans
• Rhynchosia cana
• Rhynchosia minima
• Rhynchosia suaveolens
• Salvia blepharophylla
• Smilax bracteata
• Stachys scardica
• Trigonella grandiflora
• Vigna mungo
• Vitex polygama

Cross-Links

• PubChem: 154497677
• LOTUS: LTS0178860
• wikiData: Q105252257