7-hydroxy-10-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one

Details

• Internal ID: 894e0487-7409-4397-ae80-a9efbd50440a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 7-hydroxy-10-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one
• SMILES (Canonical): C1C2=CC(=C(C3=C(C=CC(=C23)C(=O)O1)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O
• SMILES (Isomeric): C1C2=CC(=C(C3=C(C=CC(=C23)C(=O)O1)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• InChI: InChI=1S/C24H22O10/c25-8-16-19(28)20(29)21(30)24(33-16)34-22-15(27)7-11-9-32-23(31)14-6-5-13(18(22)17(11)14)10-1-3-12(26)4-2-10/h1-7,16,19-21,24-30H,8-9H2/t16-,19-,20+,21-,24+/m1/s1
• InChI Key: WGKVJPINTAMOBL-ZVQINVJOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₂O₁₀
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.12129689 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 1.40

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	99.31%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.85%	91.49%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.13%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.77%	96.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.23%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.04%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.02%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.69%	99.15%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.73%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.27%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	86.44%	98.35%
CHEMBL220	P22303	Acetylcholinesterase	86.00%	94.45%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.35%	97.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.20%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.11%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.07%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.32%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.46%	91.71%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.21%	95.53%

Plants that contains it

• Wachendorfia thyrsiflora

Cross-Links

• PubChem: 162923690
• LOTUS: LTS0235801
• wikiData: Q105304597