[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 43c76628-5148-4810-8ec5-4c76b8820fe6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanidin 3-O-p-coumaroyl glycosides > Anthocyanidin 3-O-6-p-coumaroyl glycosides
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)35(55-24)53-22-9-15(38)8-21-16(22)10-23(34(52-21)14-6-19(41)27(44)20(42)7-14)54-36-33(50)31(48)29(46)25(56-36)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24-,25-,28-,29-,30+,31-,32-,33-,35-,36-/m1/s1
• InChI Key: ZTJRGVZWJAJAER-WEPPENFBSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₇O₂₀+
• Molecular Weight: 789.70 g/mol
• Exact Mass: 789.18781857 g/mol
• Topological Polar Surface Area (TPSA): 327.00 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	99.85%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.51%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.26%	89.00%
CHEMBL3194	P02766	Transthyretin	96.84%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.59%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.94%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.52%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.91%	99.15%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.72%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.91%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.98%	80.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.69%	91.71%

Plants that contains it

• Salvia splendens

Cross-Links

• PubChem: 154496255
• LOTUS: LTS0130415
• wikiData: Q105382978