(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 0ebcdb25-cff1-4349-981f-ac7eff137c86
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-26-20(35)17(32)19(34)23(43-26)25(39)44-27-21(36)16(31)18(33)22(42-27)24(37)38/h1-7,16-23,26-29,31-36H,(H,37,38)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1
• InChI Key: HOZQVWFWQPDRNZ-VMEISIRMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₁₇
• Molecular Weight: 622.50 g/mol
• Exact Mass: 622.11699936 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -0.40

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:

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	99.03%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.71%	91.49%
CHEMBL3194	P02766	Transthyretin	96.49%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.10%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.75%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.59%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.90%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.74%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.54%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.80%	91.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.02%	95.78%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.92%	97.53%
CHEMBL3401	O75469	Pregnane X receptor	85.26%	94.73%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	84.24%	89.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.83%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.07%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.81%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.76%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.09%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	80.54%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.14%	95.89%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 162994883
• LOTUS: LTS0077963
• wikiData: Q105031606