7-hydroxy-6-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Details

• Internal ID: c06b0745-79ab-4c1c-a5bb-3cf967a50ed6
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: 7-hydroxy-6-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O
• InChI: InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12-,13-,16+/m1/s1
• InChI Key: CRSFLLTWRCYNNX-YJDQBUFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₁₀
• Molecular Weight: 370.31 g/mol
• Exact Mass: 370.08999677 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -0.60

Synonyms

• AKOS015897175
• 7-hydroxy-6-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• C09266

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3594	Q16790	Carbonic anhydrase IX	370 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.87%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.64%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.50%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	86.04%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.39%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.71%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.42%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.15%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.97%	92.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.18%	94.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.09%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.33%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.05%	90.71%

Plants that contains it

• Acer maximowiczianum
• Actinidia chinensis
• Aesculus turbinata
• Fraxinus angustifolia subsp. oxycarpa
• Fraxinus chinensis subsp. rhynchophylla
• Fraxinus excelsior
• Fraxinus floribunda
• Fraxinus mandshurica
• Fraxinus micrantha
• Fraxinus ornus
• Lupinus angustifolius
• Prunus prostrata
• Rhododendron groenlandicum
• Sarcandra glabra
• Tetradium glabrifolium

Cross-Links

• PubChem: 5281418
• LOTUS: LTS0083622
• wikiData: Q104968826