[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 99e9ddfc-9375-443c-9958-c0f900ca20ba
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O
• InChI: InChI=1S/C28H30O16/c1-10(29)39-9-20-22(36)23(37)26(44-27-24(38)21(35)17(34)8-40-27)28(43-20)42-19-7-13-15(32)5-12(30)6-18(13)41-25(19)11-2-3-14(31)16(33)4-11/h2-7,17,20-24,26-28,34-38H,8-9H2,1H3,(H3-,30,31,32,33)/p+1/t17-,20-,21+,22+,23+,24-,26-,27+,28-/m1/s1
• InChI Key: UCXVISAAKKHFGU-VHJHPBGXSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₁O₁₆+
• Molecular Weight: 623.50 g/mol
• Exact Mass: 623.16120990 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 0.00

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	99.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.14%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.45%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.16%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.42%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.92%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.42%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.40%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.20%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	85.02%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	84.60%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.16%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.14%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.07%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.80%	95.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.65%	94.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.80%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.78%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.89%	97.28%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.46%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.16%	91.19%

Plants that contains it

• Camellia reticulata

Cross-Links

• PubChem: 102033068
• LOTUS: LTS0108130
• wikiData: Q105270219