7-Methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Details

• Internal ID: 151ec182-95a2-40e8-85f5-9967d6b393f4
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: 7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• SMILES (Canonical): COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3
• InChI Key: WBAVLTNIRYDCPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₉
• Molecular Weight: 354.31 g/mol
• Exact Mass: 354.09508215 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -1.10

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3242	O43570	Carbonic anhydrase XII	780 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	98.58%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.88%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.73%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.65%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.67%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.10%	94.73%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.81%	94.03%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.62%	86.92%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.03%	89.62%

Plants that contains it

• Artemisia capillaris
• Artemisia gmelinii
• Griselinia littoralis
• Helichrysum arenarium
• Murraya koenigii
• Olea capensis
• Prunus domestica

Cross-Links

• PubChem: 78062648
• LOTUS: LTS0134724
• wikiData: Q105300592