(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: ff6d8d32-58d5-41b3-8247-752573be67b5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)O)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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/p+1/t9-,18-,19+,21-,22+,23-,24-,25-,27-,28-/m1/s1
• InChI Key: IWTWNQZWPPSSQB-RUYQGPSPSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₃O₁₆+
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.17685996 g/mol
• Topological Polar Surface Area (TPSA): 249.00 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	99.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.13%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.21%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.47%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.07%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.73%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.45%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.36%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.74%	89.62%
CHEMBL2581	P07339	Cathepsin D	88.10%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.85%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	86.65%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.82%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.77%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.10%	94.73%
CHEMBL3194	P02766	Transthyretin	84.69%	90.71%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.70%	92.38%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	81.10%	89.32%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%

Plants that contains it

• Crocus chrysanthus
• Petunia exserta

Cross-Links

• PubChem: 154497197
• LOTUS: LTS0210215
• wikiData: Q105121880