O-Rutinosylumbelliferone

Details

• Internal ID: 2e3d4cb1-e331-4ce0-a98c-c849e7101035
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O)O)O)O)O)O
• InChI: InChI=1S/C21H26O12/c1-8-14(23)16(25)18(27)20(30-8)29-7-12-15(24)17(26)19(28)21(33-12)31-10-4-2-9-3-5-13(22)32-11(9)6-10/h2-6,8,12,14-21,23-28H,7H2,1H3/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
• InChI Key: YHDXKMHPOOQARK-NHYAYHNCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₂
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.14242626 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -1.90

Synonyms

• O-Rutinosylumbelliferone
• Umbelliferone 7-O-Rutinoside
• AKOS040735967
• FS-8498
• 7-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one

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	98.33%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.84%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.14%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.74%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.82%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.10%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.19%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.07%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.59%	97.36%
CHEMBL4208	P20618	Proteasome component C5	87.57%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.52%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.35%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.20%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.38%	81.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.60%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.62%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.27%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.07%	99.23%

Plants that contains it

• Morus nigra

Cross-Links

• PubChem: 45359651
• LOTUS: LTS0208412
• wikiData: Q105348367