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

Details

• Internal ID: 237555a0-141d-45fc-acbd-e7d5e09d5fd6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: (2R,3R,4S,5R,6S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-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)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)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1
• InChI Key: USNPULRDBDVJAO-YRBSALHSSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₁O₁₅+
• Molecular Weight: 595.50 g/mol
• Exact Mass: 595.16629528 g/mol
• Topological Polar Surface Area (TPSA): 240.00 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	99.36%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.19%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.98%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.46%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.05%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.62%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.70%	97.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.25%	89.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.54%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.18%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.58%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	84.45%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.52%	92.94%
CHEMBL3194	P02766	Transthyretin	82.71%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.31%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.84%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	81.56%	94.75%

Plants that contains it

• Acer palmatum
• Asparagus officinalis
• Cornus suecica
• Dracula chimaera
• Euterpe edulis
• Linum grandiflorum
• Litchi chinensis
• Lonicera caerulea
• Pennisetum setaceum
• Petunia exserta
• Tricyrtis formosana

Cross-Links

• PubChem: 154496406
• LOTUS: LTS0102626
• wikiData: Q105278371