(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: da145e52-b258-441f-a852-a05aaa5fe8ae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)CCC5=C2C=CC(=C5)O
• SMILES (Isomeric): COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CCC5=C2C=CC(=C5)O
• InChI: InChI=1S/C28H30O9/c1-35-22-12-21(31)20(19-8-4-15-11-16(30)5-9-18(15)24(19)22)10-14-2-6-17(7-3-14)36-28-27(34)26(33)25(32)23(13-29)37-28/h2-3,5-7,9,11-12,23,25-34H,4,8,10,13H2,1H3/t23-,25-,26+,27-,28-/m1/s1
• InChI Key: UYBXSAYNPDHMBB-TWHDSSIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₉
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.18898253 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 2.90

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	99.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.53%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.78%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.78%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	94.10%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.09%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.72%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.08%	95.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.94%	96.21%
CHEMBL4208	P20618	Proteasome component C5	91.21%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.11%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.63%	95.56%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.26%	95.53%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.93%	94.45%
CHEMBL5747	Q92793	CREB-binding protein	85.25%	95.12%
CHEMBL2535	P11166	Glucose transporter	84.59%	98.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.04%	85.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.64%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.51%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.17%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.88%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.75%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.22%	91.79%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.14%	82.67%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.73%	94.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.57%	96.69%
CHEMBL261	P00915	Carbonic anhydrase I	80.33%	96.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.01%	95.50%

Plants that contains it

• Bletilla striata

Cross-Links

• PubChem: 162961558
• LOTUS: LTS0182923
• wikiData: Q105281273