[(2S,3R,4S,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 37ccb5ba-e315-4cc7-a677-be06efda2741
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4S,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)OC(=O)C)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O
• InChI: InChI=1S/C30H34O16/c1-10-20(34)22(36)24(38)29(41-10)44-14-8-16(33)19-18(9-14)45-27(13-5-6-15(32)17(7-13)40-4)28(21(19)35)46-30-25(39)23(37)26(11(2)42-30)43-12(3)31/h5-11,20,22-26,29-30,32-34,36-39H,1-4H3/t10-,11-,20-,22+,23-,24+,25+,26-,29?,30?/m0/s1
• InChI Key: MSKGZWZFHLXPLU-ZUNZUGEHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₆
• Molecular Weight: 650.60 g/mol
• Exact Mass: 650.18468499 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 0.50

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	98.97%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.85%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.78%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.13%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.90%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.68%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.26%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.91%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.10%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.06%	95.64%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.76%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.35%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.82%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.81%	90.00%
CHEMBL3194	P02766	Transthyretin	84.80%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.79%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.49%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.76%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.98%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.62%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.09%	94.42%

Plants that contains it

• Cleome droserifolia

Cross-Links

• PubChem: 162817398
• LOTUS: LTS0090707
• wikiData: Q105171220