[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

Details

• Internal ID: d4a7addc-831e-4358-a2c4-309cb3198696
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-7-O-Glycosides
• IUPAC Name: [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
• 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)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)O)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[C@H]6[C@H]([C@H]([C@@H]([C@@H](O6)COC(=O)C7=CC=C(C=C7)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C40H44O21/c1-15-27(44)30(47)33(50)38(56-15)55-14-26-29(46)32(49)35(52)40(61-26)59-24-12-21-22(43)10-20(11-23(21)58-36(24)16-2-6-18(41)7-3-16)57-39-34(51)31(48)28(45)25(60-39)13-54-37(53)17-4-8-19(42)9-5-17/h2-12,15,25-35,38-40,44-52H,13-14H2,1H3,(H2-,41,42,43,53)/p+1/t15-,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,38+,39+,40+/m0/s1
• InChI Key: ITPPMHAGKJUWHT-RVBXKLAGSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₅O₂₁+
• Molecular Weight: 861.80 g/mol
• Exact Mass: 861.24533344 g/mol
• Topological Polar Surface Area (TPSA): 325.00 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
CHEMBL1951	P21397	Monoamine oxidase A	99.38%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.31%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.95%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.77%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.38%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.15%	99.17%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	89.91%	96.69%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.25%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	85.91%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.84%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.62%	95.89%
CHEMBL3194	P02766	Transthyretin	84.17%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.65%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.06%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.47%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.40%	92.94%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.39%	83.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.41%	97.36%

Plants that contains it

• Delphinium schmalhausenii

Cross-Links

• PubChem: 163188036
• LOTUS: LTS0077838
• wikiData: Q105120216