5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 6b3f36e2-eef7-4cda-ba06-48c62eb7c2f2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,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(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)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(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
• InChI: InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-13(30)15(6-11)40-3/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28-,29-/m0/s1
• InChI Key: JUIYKRQGQJORHH-DYJXLLAISA-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: -0.60

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	99.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.62%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.50%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.58%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.19%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.49%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.28%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.47%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.27%	91.49%
CHEMBL4208	P20618	Proteasome component C5	85.18%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.31%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	82.64%	93.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.64%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.10%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.08%	96.00%
CHEMBL3194	P02766	Transthyretin	81.16%	90.71%

Plants that contains it

• Cucurbita pepo

Cross-Links

• PubChem: 162903160
• LOTUS: LTS0193998
• wikiData: Q105135256