Camelliaside A

Details

• Internal ID: 2faa65aa-5682-4056-a03f-9f68ab469eb4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)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)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20-,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1
• InChI Key: VNLOLXSJMINBIS-XWAGUSETSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.50

Synonyms

• 135095-52-2
• 3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-3-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• CHEMBL2229454
• VNLOLXSJMINBIS-XWAGUSETSA-N
• HY-N2524
• AKOS040756506
• MS-31342
• CS-0022795

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	99.50%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.91%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.43%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.23%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.79%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.92%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.12%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL3194	P02766	Transthyretin	85.97%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.04%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.54%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	84.26%	98.35%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.75%	95.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.57%	93.10%
CHEMBL1937	Q92769	Histone deacetylase 2	82.44%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.72%	95.89%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 25115189
• LOTUS: LTS0132062
• wikiData: Q105289714