7-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one

Details

• Internal ID: af6c96e2-1ef7-4221-9752-180f1afbc48c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• InChI: InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(23)32-10(9)5-12(11)33-19-17(26)16(25)15(24)13(34-19)6-30-20-18(27)21(28,7-22)8-31-20/h2-5,13,15-20,22,24-28H,6-8H2,1H3
• InChI Key: DCERMUGUBKSKBM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₃
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.13734088 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: -2.10

Synonyms

• 117842-09-8
• Hymexelsin
• 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
• DTXSID70922563
• 7-O-beta-Apiofuranosyl-(1<SYM174>6)-beta-glucopyranosylscopoletin
• 2H-1-Benzopyran-2-one, 7-((6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-6-methoxy-
• 6-Methoxy-2-oxo-2H-1-benzopyran-7-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside

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
CHEMBL220	P22303	Acetylcholinesterase	99.14%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.16%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.36%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.94%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.16%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.69%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.53%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	83.75%	94.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.22%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.31%	89.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.23%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.72%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	81.54%	95.93%
CHEMBL4581	P52732	Kinesin-like protein 1	81.17%	93.18%
CHEMBL4208	P20618	Proteasome component C5	80.81%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.25%	90.71%

Plants that contains it

• Canthium berberidifolium
• Catunaregam obovata
• Kitagawia praeruptora
• Morus nigra
• Neonauclea sessilifolia

Cross-Links

• PubChem: 189520
• LOTUS: LTS0097824
• wikiData: Q82896159