[(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] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 9b3532e7-e606-4ef9-b48f-648e167b86a3
• 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] 3-(3,4-dihydroxyphenyl)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)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=CC7=CC(=C(C=C7)O)O
• InChI: InChI=1S/C42H46O24/c1-14-38(66-28(49)5-3-15-2-4-19(45)20(46)6-15)34(55)37(58)40(60-14)59-13-27-31(52)33(54)36(57)42(65-27)63-25-11-18-23(61-39(25)16-7-21(47)29(50)22(48)8-16)9-17(44)10-24(18)62-41-35(56)32(53)30(51)26(12-43)64-41/h2-11,14,26-27,30-38,40-43,51-58H,12-13H2,1H3,(H5-,44,45,46,47,48,49,50)/p+1/t14-,26-,27+,30+,31+,32-,33-,34+,35+,36+,37-,38-,40+,41+,42+/m0/s1
• InChI Key: IKDOTTITLSOPAR-IGISAHJKSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₇O₂₄+
• Molecular Weight: 935.80 g/mol
• Exact Mass: 935.24572736 g/mol
• Topological Polar Surface Area (TPSA): 386.00 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	99.89%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.36%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.01%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.54%	86.33%
CHEMBL3194	P02766	Transthyretin	95.75%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.74%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.97%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.27%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.10%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	91.19%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.45%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.85%	80.78%
CHEMBL4208	P20618	Proteasome component C5	83.56%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.06%	91.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.92%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.91%	95.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.70%	97.31%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.98%	92.94%

Plants that contains it

• Petunia occidentalis

Cross-Links

• PubChem: 163188837
• LOTUS: LTS0185482
• wikiData: Q105114314