3-[[(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6S)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 060ab5cf-16a7-4fd7-a866-979ef587f4e6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-7-O-Glycosides
• IUPAC Name: 3-[[(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6S)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)COC(=O)CC(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O
• InChI: InChI=1S/C35H38O23/c1-50-17-3-12(4-18(51-2)26(17)43)33-19(56-35-32(49)30(47)28(45)21(58-35)11-53-25(42)9-23(39)40)7-14-15(36)5-13(6-16(14)55-33)54-34-31(48)29(46)27(44)20(57-34)10-52-24(41)8-22(37)38/h3-7,20-21,27-32,34-35,44-49H,8-11H2,1-2H3,(H3-,36,37,38,39,40,43)/p+1/t20-,21+,27+,28+,29+,30+,31-,32-,34-,35-/m1/s1
• InChI Key: MGXVJWFWNDVDSQ-PXVPRZDXSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₉O₂₃+
• Molecular Weight: 827.70 g/mol
• Exact Mass: 827.18821249 g/mol
• Topological Polar Surface Area (TPSA): 345.00 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	98.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.07%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.57%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.49%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.28%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.97%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.23%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.03%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.38%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.74%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.71%	97.36%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.78%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	82.18%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.25%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	81.25%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.55%	95.50%

Plants that contains it

• Crocus chrysanthus

Cross-Links

• PubChem: 163190332
• LOTUS: LTS0213356
• wikiData: Q105163638