Tricin 7-rutinoside

Details

• Internal ID: d3497c0e-45a6-4324-88e2-b95fd773b6d1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@@H](C([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O
• InChI: InChI=1S/C29H34O16/c1-10-21(32)24(35)26(37)28(42-10)41-9-19-23(34)25(36)27(38)29(45-19)43-12-6-13(30)20-14(31)8-15(44-16(20)7-12)11-4-17(39-2)22(33)18(5-11)40-3/h4-8,10,19,21,23-30,32-38H,9H2,1-3H3/t10?,19?,21-,23+,24-,25-,26?,27?,28+,29+/m0/s1
• InChI Key: XQKBGHNKHIYCQA-DMYIILCWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₆
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.18468499 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.80

Synonyms

• CHEBI:168402
• LMPK12110866
• 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-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	99.56%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.60%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.82%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.27%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.97%	97.36%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.40%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.91%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	89.51%	94.73%
CHEMBL3194	P02766	Transthyretin	89.31%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.60%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.26%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.20%	86.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.13%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.17%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.61%	96.00%

Plants that contains it

• Setaria italica

Cross-Links

• PubChem: 44258273
• LOTUS: LTS0091097
• wikiData: Q105339791