5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-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-4-one

Details

• Internal ID: 72d78604-4339-422f-a273-82f3f4621f6c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-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-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)OC)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=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)OC)O)O)O)O)O)O
• InChI: InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-18-21(33)24(36)26(38)29(45-18)44-17-8-16-19(22(34)27(17)40-3)13(31)7-15(43-16)11-4-5-14(39-2)12(30)6-11/h4-8,10,18,20-21,23-26,28-30,32-38H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
• InChI Key: DEDMNYYOJUBPSV-BREQBEEASA-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

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	99.44%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.03%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.05%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.98%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.91%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	93.72%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.37%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.15%	99.15%
CHEMBL3194	P02766	Transthyretin	88.03%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.23%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.55%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	85.61%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.23%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.22%	95.64%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.55%	95.78%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.08%	94.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.57%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.94%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.53%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.22%	95.89%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 102158651
• LOTUS: LTS0127875
• wikiData: Q104977112