(2S,3R,4S,5S,6R)-2-[5-hydroxy-2-[(2S)-8-(2-hydroxyethyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 0d3b0c78-3867-416f-9c0c-ff89ccf985de
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[5-hydroxy-2-[(2S)-8-(2-hydroxyethyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C2=C(CCC(O2)C3=C(C=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)C=C1)CCO
• SMILES (Isomeric): COC1=C(C2=C(CC[C@H](O2)C3=C(C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C1)CCO
• InChI: InChI=1S/C24H30O10/c1-31-16-6-2-12-3-7-17(32-23(12)15(16)8-9-25)14-5-4-13(27)10-18(14)33-24-22(30)21(29)20(28)19(11-26)34-24/h2,4-6,10,17,19-22,24-30H,3,7-9,11H2,1H3/t17-,19+,20+,21-,22+,24+/m0/s1
• InChI Key: WBKDVBYNRYJLRH-QCZHZLPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₁₀
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.18389715 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 0.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.96%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.85%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.18%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.95%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.68%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.40%	89.05%
CHEMBL220	P22303	Acetylcholinesterase	90.72%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.19%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.04%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.79%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.61%	89.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.34%	94.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.27%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.92%	97.33%
CHEMBL2535	P11166	Glucose transporter	83.50%	98.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.03%	96.39%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.76%	92.62%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.72%	82.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.45%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	82.12%	95.93%
CHEMBL4581	P52732	Kinesin-like protein 1	82.01%	93.18%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.99%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.57%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.02%	97.36%

Plants that contains it

• Morus wittiorum

Cross-Links

• PubChem: 54760205
• LOTUS: LTS0067103
• wikiData: Q105300815