(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxane-2-carboxylic acid

Details

• Internal ID: 405fc66b-a853-48a6-8891-0366494b450e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxane-2-carboxylic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)C4(C(C(C(C(O4)C(=O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)[C@@]4([C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C27H26O17/c28-10-3-1-8(2-4-10)13-7-12(30)15-11(29)5-9(6-14(15)41-13)27(23(36)19(34)18(33)22(43-27)25(39)40)44-26-20(35)16(31)17(32)21(42-26)24(37)38/h1-7,16-23,26,28-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27-/m0/s1
• InChI Key: GPGMCDDPLBYXRD-VKOLLGKCSA-N
• Popularity: 0 references 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): 290.00 Ų
• XlogP: -1.30

Synonyms

• AKOS040732452
• CS-0111095

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	98.52%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.72%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.46%	85.14%
CHEMBL3194	P02766	Transthyretin	93.41%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.19%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.79%	94.62%
CHEMBL2581	P07339	Cathepsin D	91.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.39%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.64%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.16%	91.71%
CHEMBL1951	P21397	Monoamine oxidase A	86.24%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.84%	90.71%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	84.25%	89.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.04%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.35%	94.23%
CHEMBL4530	P00488	Coagulation factor XIII	83.33%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.30%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.20%	91.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.30%	94.75%
CHEMBL242	Q92731	Estrogen receptor beta	80.32%	98.35%

Plants that contains it

• Artemisia judaica
• Tanacetum parthenium

Cross-Links

• PubChem: 145925705
• LOTUS: LTS0226576
• wikiData: Q105014825