1-[11-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-3-yl]ethanone

Details

• Internal ID: b3cbaac2-226b-49af-a417-ec1f84833bc5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides
• IUPAC Name: 1-[11-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-3-yl]ethanone
• SMILES (Canonical): CC(=O)C1=CC2=C(C(=[O+]C3=C2C(=CC(=C3)O)O1)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC(=O)C1=CC2=C(C(=[O+]C3=C2C(=CC(=C3)O)O1)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C26H24O12/c1-10(28)15-8-13-20-17(35-15)6-12(29)7-18(20)36-24(11-3-4-14(30)16(5-11)34-2)25(13)38-26-23(33)22(32)21(31)19(9-27)37-26/h3-8,19,21-23,26-27,31-33H,9H2,1-2H3,(H-,29,30)/p+1/t19-,21-,22+,23-,26+/m1/s1
• InChI Key: FMUIDSFQRPFABV-YRHADEBDSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₅O₁₂+
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.13460123 g/mol
• Topological Polar Surface Area (TPSA): 176.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.01%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.24%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.12%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	94.01%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.24%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.66%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.87%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.76%	95.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.26%	95.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.93%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.26%	96.95%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	84.03%	95.48%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.95%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.85%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.64%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.17%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.24%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.23%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.53%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.26%	95.56%

Plants that contains it

• Acacia adunca
• Adiantum philippense
• Aldama incana
• Annona cornifolia
• Artemisia pedemontana subsp. assoana
• Astragalus sempervirens
• Calostephane divaricata
• Caragana aurantiaca
• Chaenomeles sinensis
• Dumortiera hirsuta
• Echeveria secunda
• Eucalyptus melliodora
• Gnetum latifolium
• Goniothalamus malayanus
• Hedysarum inundatum
• Hypericum laricifolium
• Ipomoea digitata
• Lepisorus ussuriensis
• Lysimachia mauritiana
• Marrubium anisodon
• Naucleopsis ternstroemiiflora
• Ocotea pittieri
• Pastinaca sativa
• Peltostigma guatemalense
• Premna odorata
• Rauvolfia vomitoria
• Rhodanthe chlorocephala subsp. rosea
• Rumex maritimus
• Salvia syriaca
• Scutellaria amoena
• Solanum laxum
• Swertia franchetiana
• Vaccinium oxycoccos
• Vitis vinifera
• Wikstroemia retusa
• Zanthoxylum tetraspermum

Cross-Links

• PubChem: 102313792
• NPASS: NPC136064