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

Details

• Internal ID: 18ee7896-5040-42f1-a5ce-cbb31b52f0c5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
• IUPAC Name: [(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)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)OC(=O)C=CC7=CC=C(C=C7)OC8C(C(C(C(O8)COC(=O)C=CC9=CC(=C(C=C9)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=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)OC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C=CC9=CC(=C(C=C9)O)O)O)O)O
• InChI: InChI=1S/C57H62O31/c1-21-52(88-39(65)11-5-22-2-7-26(8-3-22)81-55-48(74)45(71)42(68)36(86-55)19-78-38(64)10-6-23-4-9-28(60)29(61)12-23)47(73)51(77)54(80-21)79-20-37-43(69)46(72)50(76)57(87-37)84-34-17-27-32(82-53(34)24-13-30(62)40(66)31(63)14-24)15-25(59)16-33(27)83-56-49(75)44(70)41(67)35(18-58)85-56/h2-17,21,35-37,41-52,54-58,67-77H,18-20H2,1H3,(H5-,59,60,61,62,63,64,66)/p+1/b11-5+/t21-,35-,36+,37+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,51-,52-,54+,55+,56+,57+/m0/s1
• InChI Key: IWJHPEHMLMMSNP-SPJCCIMQSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₆₃O₃₁+
• Molecular Weight: 1244.10 g/mol
• Exact Mass: 1243.33533021 g/mol
• Topological Polar Surface Area (TPSA): 492.00 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	99.88%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.42%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.39%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.83%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.85%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.89%	99.15%
CHEMBL3194	P02766	Transthyretin	95.62%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.69%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.24%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.64%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.01%	83.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.43%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL4208	P20618	Proteasome component C5	89.62%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.64%	95.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.33%	97.31%
CHEMBL2581	P07339	Cathepsin D	85.81%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.91%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.43%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.66%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.79%	91.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.66%	92.62%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.19%	92.32%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.36%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.70%	92.94%

Plants that contains it

• Petunia reitzii

Cross-Links

• PubChem: 163191736
• LOTUS: LTS0234196
• wikiData: Q105121679